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 -72.431927 0.0000000) to (44.355316 72.431927 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1295263 5.1737091 5.9740847 Created 2352 atoms using lattice units in orthogonal box = (0.0000000 -72.431927 0.0000000) to (44.355316 72.431927 8.9611270) create_atoms CPU = 0.003 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1295263 5.1737091 5.9740847 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -72.431927 0.0000000) to (44.355316 72.431927 8.9611270) create_atoms CPU = 0.003 seconds 2358 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 = 13 40 3 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 = 4710 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 = 13 40 3 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) = 12.59 | 12.59 | 12.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17726.74 0 -17726.74 54713.552 1131 0 -19069.007 0 -19069.007 -55959.288 Loop time of 110.932 on 1 procs for 1131 steps with 4710 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 = -17726.7402198746 -19068.9886073145 -19069.0071597883 Force two-norm initial, final = 1642.8559 0.43184221 Force max component initial, final = 317.03079 0.046362390 Final line search alpha, max atom move = 0.62323922 0.028894860 Iterations, force evaluations = 1131 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.88 | 109.88 | 109.88 | 0.0 | 99.05 Neigh | 0.281 | 0.281 | 0.281 | 0.0 | 0.25 Comm | 0.31143 | 0.31143 | 0.31143 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4581 | | | 0.41 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13300.0 ave 13300 max 13300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328136.0 ave 328136 max 328136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328136 Ave neighs/atom = 69.667941 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 : 1131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.59 | 12.59 | 12.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1131 0 -19069.007 0 -19069.007 -55959.288 57579.56 1186 0 -19205.502 0 -19205.502 -5.6774177 55626.439 Loop time of 2.94148 on 1 procs for 55 steps with 4710 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 = -19069.0071597882 -19205.4896809915 -19205.5024425813 Force two-norm initial, final = 4648.2144 9.0396721 Force max component initial, final = 3694.9032 1.9851697 Final line search alpha, max atom move = 3.5553021e-05 7.0578781e-05 Iterations, force evaluations = 55 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7761 | 2.7761 | 2.7761 | 0.0 | 94.38 Neigh | 0.11104 | 0.11104 | 0.11104 | 0.0 | 3.77 Comm | 0.0082987 | 0.0082987 | 0.0082987 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04605 | | | 1.57 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13132.0 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330480.0 ave 330480 max 330480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330480 Ave neighs/atom = 70.165605 Neighbor list builds = 6 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 = 12 38 3 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) = 11.97 | 11.97 | 11.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19205.502 0 -19205.502 -5.6774177 Loop time of 1.933e-06 on 1 procs for 0 steps with 4710 atoms 155.2% 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 | | 1.933e-06 | | |100.00 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13126.0 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 329106.0 ave 329106 max 329106 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 = 329106 Ave neighs/atom = 69.873885 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) = 11.97 | 11.97 | 11.97 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 -19205.502 -19205.502 43.048254 138.52571 9.3281459 -5.6774177 -5.6774177 -4.12733 46.6146 -59.519523 2.2222672 7093.5654 Loop time of 2.485e-06 on 1 procs for 0 steps with 4710 atoms 281.7% 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 | | 2.485e-06 | | |100.00 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13126.0 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 329106.0 ave 329106 max 329106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 658212.0 ave 658212 max 658212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658212 Ave neighs/atom = 139.74777 Neighbor list builds = 0 Dangerous builds = 0 4710 -19205.5024425813 eV 2.22226720784073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:55