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 -55.243755 0.0000000) to (39.060647 55.243755 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1674706 5.3301848 5.1737091 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -55.243755 0.0000000) to (39.060647 55.243755 5.1737091) create_atoms CPU = 0.002 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1674706 5.3301848 5.1737091 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -55.243755 0.0000000) to (39.060647 55.243755 5.1737091) create_atoms CPU = 0.002 seconds 916 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 = 11 31 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 28 atoms, new total = 1804 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 = 11 31 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) = 6.335 | 6.335 | 6.335 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7156.5089 0 -7156.5089 1048.4925 1108 0 -7337.5753 0 -7337.5753 -82536.679 Loop time of 41.9186 on 1 procs for 1108 steps with 1804 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7156.50889795596 -7337.56840312231 -7337.57533195289 Force two-norm initial, final = 38.827428 0.26181105 Force max component initial, final = 9.4896933 0.019802843 Final line search alpha, max atom move = 1.0000000 0.019802843 Iterations, force evaluations = 1108 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.387 | 41.387 | 41.387 | 0.0 | 98.73 Neigh | 0.17856 | 0.17856 | 0.17856 | 0.0 | 0.43 Comm | 0.18924 | 0.18924 | 0.18924 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1638 | | | 0.39 Nlocal: 1804.00 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8868.00 ave 8868 max 8868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121054.0 ave 121054 max 121054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121054 Ave neighs/atom = 67.103104 Neighbor list builds = 25 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 : 1108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.335 | 6.335 | 6.335 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1108 0 -7337.5753 0 -7337.5753 -82536.679 22328.247 1154 0 -7385.4616 0 -7385.4616 -2438.5466 21102.252 Loop time of 0.912174 on 1 procs for 46 steps with 1804 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 = -7337.57533195289 -7385.4610683288 -7385.46158544317 Force two-norm initial, final = 1909.8631 6.4880880 Force max component initial, final = 1651.9898 4.9963416 Final line search alpha, max atom move = 0.00055405183 0.0027682322 Iterations, force evaluations = 46 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89106 | 0.89106 | 0.89106 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032471 | 0.0032471 | 0.0032471 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01786 | | | 1.96 Nlocal: 1804.00 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121054.0 ave 121054 max 121054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121054 Ave neighs/atom = 67.103104 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 = 11 31 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) = 6.215 | 6.215 | 6.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7385.4616 0 -7385.4616 -2438.5466 Loop time of 2.521e-06 on 1 procs for 0 steps with 1804 atoms 158.7% 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 | | 2.521e-06 | | |100.00 Nlocal: 1804.00 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306.00 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125286.0 ave 125286 max 125286 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 = 125286 Ave neighs/atom = 69.449002 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) = 6.215 | 6.215 | 6.215 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 -7385.4616 -7385.4616 38.637995 110.48751 4.9431187 -2438.5466 -2438.5466 185.72258 -7863.7996 362.43715 2.2443293 4159.3702 Loop time of 2.339e-06 on 1 procs for 0 steps with 1804 atoms 171.0% 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 | | 2.339e-06 | | |100.00 Nlocal: 1804.00 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306.00 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125286.0 ave 125286 max 125286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250572.0 ave 250572 max 250572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250572 Ave neighs/atom = 138.89800 Neighbor list builds = 0 Dangerous builds = 0 1804 -7385.46158544317 eV 2.24432933905491 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:43