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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -52.958382 0.0000000) to (18.723616 52.958382 4.0380388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7897621 4.9263611 4.0380388 Created 343 atoms using lattice units in orthogonal box = (0.0000000 -52.958382 0.0000000) to (18.723616 52.958382 4.0380388) create_atoms CPU = 0.004 seconds 343 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7897621 4.9263611 4.0380388 Created 345 atoms using lattice units in orthogonal box = (0.0000000 -52.958382 0.0000000) to (18.723616 52.958382 4.0380388) create_atoms CPU = 0.004 seconds 345 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 = 6 30 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 0 atoms, new total = 688 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 = 6 30 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) = 5.317 | 5.317 | 5.317 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2648.43 0 -2648.43 63392.456 68 0 -2824.172 0 -2824.172 7725.3336 Loop time of 1.9483 on 1 procs for 68 steps with 688 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 = -2648.42995140641 -2824.16923146588 -2824.17203487325 Force two-norm initial, final = 773.24938 0.18193054 Force max component initial, final = 513.45785 0.047386978 Final line search alpha, max atom move = 0.92396689 0.043783999 Iterations, force evaluations = 68 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9068 | 1.9068 | 1.9068 | 0.0 | 97.87 Neigh | 0.01128 | 0.01128 | 0.01128 | 0.0 | 0.58 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01306 | | | 0.67 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6262.00 ave 6262 max 6262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46894.0 ave 46894 max 46894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46894 Ave neighs/atom = 68.159884 Neighbor list builds = 2 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.317 | 5.317 | 5.317 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -2824.172 0 -2824.172 7725.3336 8008.0154 74 0 -2824.385 0 -2824.385 154.97364 8043.1671 Loop time of 0.127573 on 1 procs for 6 steps with 688 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 = -2824.17203487325 -2824.38338497779 -2824.38495130259 Force two-norm initial, final = 85.279572 1.4341225 Force max component initial, final = 81.814766 0.96591463 Final line search alpha, max atom move = 0.00023978128 0.00023160825 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12332 | 0.12332 | 0.12332 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003201 | | | 2.51 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267.00 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46902.0 ave 46902 max 46902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46902 Ave neighs/atom = 68.171512 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 = 6 30 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) = 5.199 | 5.199 | 5.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2824.385 0 -2824.385 154.97364 Loop time of 7.868e-06 on 1 procs for 0 steps with 688 atoms 152.5% 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 | | 7.868e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267.00 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46848.0 ave 46848 max 46848 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 = 46848 Ave neighs/atom = 68.093023 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) = 5.199 | 5.199 | 5.199 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 -2824.385 -2824.385 18.717511 106.48545 4.0354198 154.97364 154.97364 192.34478 179.42911 93.147037 2.2683022 330.13147 Loop time of 1.0484e-05 on 1 procs for 0 steps with 688 atoms 534.1% 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 | | 1.048e-05 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267.00 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46848.0 ave 46848 max 46848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93696.0 ave 93696 max 93696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93696 Ave neighs/atom = 136.18605 Neighbor list builds = 0 Dangerous builds = 0 688 -2824.38495130259 eV 2.26830218821299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03