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 -37.883017 0.0000000) to (23.196767 37.883017 6.9940883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2175939 4.3045638 4.6627255 Created 534 atoms using lattice units in orthogonal box = (0.0000000 -37.883017 0.0000000) to (23.196767 37.883017 6.9940883) create_atoms CPU = 0.001 seconds 534 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2175939 4.3045638 4.6627255 Created 534 atoms using lattice units in orthogonal box = (0.0000000 -37.883017 0.0000000) to (23.196767 37.883017 6.9940883) create_atoms CPU = 0.001 seconds 534 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 = 7 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 24 atoms, new total = 1044 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 = 7 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) = 5.405 | 5.405 | 5.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4245.0507 0 -4245.0507 4949.3094 70 0 -4281.4258 0 -4281.4258 -9517.5447 Loop time of 2.95163 on 1 procs for 70 steps with 1044 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4245.05065109868 -4281.42290285535 -4281.42581974938 Force two-norm initial, final = 38.879447 0.18217057 Force max component initial, final = 6.0927137 0.017361396 Final line search alpha, max atom move = 1.0000000 0.017361396 Iterations, force evaluations = 70 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9216 | 2.9216 | 2.9216 | 0.0 | 98.98 Neigh | 0.0075649 | 0.0075649 | 0.0075649 | 0.0 | 0.26 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01153 | | | 0.39 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70836.0 ave 70836 max 70836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70836 Ave neighs/atom = 67.850575 Neighbor list builds = 1 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.408 | 5.408 | 5.408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -4281.4258 0 -4281.4258 -9517.5447 12292.299 74 0 -4281.5982 0 -4281.5982 -1551.5771 12235.448 Loop time of 0.152744 on 1 procs for 4 steps with 1044 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 = -4281.42581974938 -4281.59707376096 -4281.59824819393 Force two-norm initial, final = 100.46893 0.20813792 Force max component initial, final = 81.662781 0.019285748 Final line search alpha, max atom move = 0.00019679551 3.7953486e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14963 | 0.14963 | 0.14963 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055147 | 0.00055147 | 0.00055147 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002565 | | | 1.68 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70800.0 ave 70800 max 70800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70800 Ave neighs/atom = 67.816092 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 = 7 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) = 5.289 | 5.289 | 5.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4281.5982 0 -4281.5982 -1551.5771 Loop time of 3.133e-06 on 1 procs for 0 steps with 1044 atoms 191.5% 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 | | 3.133e-06 | | |100.00 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70872.0 ave 70872 max 70872 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 = 70872 Ave neighs/atom = 67.885057 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) = 5.289 | 5.289 | 5.289 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 -4281.5982 -4281.5982 23.122831 75.766033 6.9840017 -1551.5771 -1551.5771 0.76370729 -4654.5763 -0.9188349 2.2697943 847.48776 Loop time of 3.033e-06 on 1 procs for 0 steps with 1044 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 | | 3.033e-06 | | |100.00 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70872.0 ave 70872 max 70872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141744.0 ave 141744 max 141744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141744 Ave neighs/atom = 135.77011 Neighbor list builds = 0 Dangerous builds = 0 1044 -4281.59824819393 eV 2.26979433295554 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04