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 -57.249080 0.0000000) to (33.052772 57.249080 4.9455673) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4399246 4.5571407 4.9455673 Created 803 atoms using lattice units in orthogonal box = (0.0000000 -57.249080 0.0000000) to (33.052772 57.249080 4.9455673) create_atoms CPU = 0.006 seconds 803 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4399246 4.5571407 4.9455673 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -57.249080 0.0000000) to (33.052772 57.249080 4.9455673) create_atoms CPU = 0.005 seconds 806 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 32 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 = 1609 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 32 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) = 6.289 | 6.289 | 6.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6345.3795 0 -6345.3795 51820.48 34 0 -6609.4622 0 -6609.4622 3048.0695 Loop time of 2.24828 on 1 procs for 34 steps with 1609 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 = -6345.37946878174 -6609.45617013773 -6609.46221635951 Force two-norm initial, final = 571.79390 0.33034680 Force max component initial, final = 146.05484 0.093169810 Final line search alpha, max atom move = 1.0000000 0.093169810 Iterations, force evaluations = 34 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2247 | 2.2247 | 2.2247 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01149 | | | 0.51 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414.00 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109671.0 ave 109671 max 109671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109671 Ave neighs/atom = 68.160970 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -6609.4622 0 -6609.4622 3048.0695 18716.408 37 0 -6609.5571 0 -6609.5571 422.18671 18744.523 Loop time of 0.18253 on 1 procs for 3 steps with 1609 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 = -6609.46221635951 -6609.55176791416 -6609.55707185222 Force two-norm initial, final = 81.503696 9.6088186 Force max component initial, final = 77.581695 8.1195912 Final line search alpha, max atom move = 6.8207220e-05 0.00055381475 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17863 | 0.17863 | 0.17863 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088372 | 0.00088372 | 0.00088372 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003013 | | | 1.65 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8446.00 ave 8446 max 8446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110265.0 ave 110265 max 110265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110265 Ave neighs/atom = 68.530143 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 32 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) = 6.172 | 6.172 | 6.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6609.5571 0 -6609.5571 422.18671 Loop time of 6.345e-06 on 1 procs for 0 steps with 1609 atoms 189.1% 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 | | 6.345e-06 | | |100.00 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8446.00 ave 8446 max 8446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110223.0 ave 110223 max 110223 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 = 110223 Ave neighs/atom = 68.504040 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) = 6.172 | 6.172 | 6.172 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 -6609.5571 -6609.5571 33.025276 114.75576 4.9459923 422.18671 422.18671 165.13359 695.57847 405.84807 2.1960226 616.83088 Loop time of 7.908e-06 on 1 procs for 0 steps with 1609 atoms 0.0% 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 | | 7.908e-06 | | |100.00 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8446.00 ave 8446 max 8446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110223.0 ave 110223 max 110223 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220446.0 ave 220446 max 220446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220446 Ave neighs/atom = 137.00808 Neighbor list builds = 0 Dangerous builds = 0 1609 -6609.55707185222 eV 2.19602258166048 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04