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 -38.018842 0.0000000) to (8.9611270 38.018842 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9740847 6.3364737 5.1737091 Created 143 atoms using lattice units in orthogonal box = (0.0000000 -38.018842 0.0000000) to (8.9611270 38.018842 5.1737091) create_atoms CPU = 0.001 seconds 143 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9740847 6.3364737 5.1737091 Created 151 atoms using lattice units in orthogonal box = (0.0000000 -38.018842 0.0000000) to (8.9611270 38.018842 5.1737091) create_atoms CPU = 0.001 seconds 151 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 = 3 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 7 atoms, new total = 287 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 = 3 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) = 5.215 | 5.215 | 5.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1145.6397 0 -1145.6397 -3439.3769 252 0 -1153.5133 0 -1153.5133 -37477.724 Loop time of 1.49522 on 1 procs for 252 steps with 287 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 = -1145.63969647926 -1153.51222043252 -1153.51334367028 Force two-norm initial, final = 3.4518110 0.11203609 Force max component initial, final = 0.70402499 0.015496073 Final line search alpha, max atom move = 1.0000000 0.015496073 Iterations, force evaluations = 252 497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4649 | 1.4649 | 1.4649 | 0.0 | 97.97 Neigh | 0.0059231 | 0.0059231 | 0.0059231 | 0.0 | 0.40 Comm | 0.015087 | 0.015087 | 0.015087 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009276 | | | 0.62 Nlocal: 287.000 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3072.00 ave 3072 max 3072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19587.0 ave 19587 max 19587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19587 Ave neighs/atom = 68.247387 Neighbor list builds = 5 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 : 252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.215 | 5.215 | 5.215 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252 0 -1153.5133 0 -1153.5133 -37477.724 3525.2792 401 0 -1161.0902 0 -1161.0902 -421.92176 3433.5226 Loop time of 0.541319 on 1 procs for 149 steps with 287 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 = -1153.51334367028 -1161.0896450325 -1161.09023815734 Force two-norm initial, final = 192.59403 2.2261368 Force max component initial, final = 171.71866 1.0744464 Final line search alpha, max atom move = 0.00073783567 0.00079276487 Iterations, force evaluations = 149 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.513 | 0.513 | 0.513 | 0.0 | 94.77 Neigh | 0.0023107 | 0.0023107 | 0.0023107 | 0.0 | 0.43 Comm | 0.0047487 | 0.0047487 | 0.0047487 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02126 | | | 3.93 Nlocal: 287.000 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180.00 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20313.0 ave 20313 max 20313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20313 Ave neighs/atom = 70.777003 Neighbor list builds = 2 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 = 3 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) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1161.0902 0 -1161.0902 -421.92176 Loop time of 2.103e-06 on 1 procs for 0 steps with 287 atoms 190.2% 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 | | 2.103e-06 | | |100.00 Nlocal: 287.000 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3230.00 ave 3230 max 3230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20539.0 ave 20539 max 20539 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 = 20539 Ave neighs/atom = 71.564460 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) = 5.097 | 5.097 | 5.097 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 -1161.0902 -1161.0902 8.4197958 73.595473 5.5409886 -421.92176 -421.92176 -465.0233 -485.26326 -315.47871 2.3776365 651.75039 Loop time of 2.189e-06 on 1 procs for 0 steps with 287 atoms 228.4% 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 | | 2.189e-06 | | |100.00 Nlocal: 287.000 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3230.00 ave 3230 max 3230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20539.0 ave 20539 max 20539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41078.0 ave 41078 max 41078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41078 Ave neighs/atom = 143.12892 Neighbor list builds = 0 Dangerous builds = 0 287 -1161.09023815734 eV 2.3776365334795 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02