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 Lattice spacing in x,y,z = 3.6583650 3.6583650 3.6583650 Created orthogonal box = (0.0000000 -43.286358 0.0000000) to (53.014745 43.286358 8.9611274) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0588280 5.5653889 5.9740849 Created 1669 atoms using lattice units in orthogonal box = (0.0000000 -43.286358 0.0000000) to (53.014745 43.286358 8.9611274) create_atoms CPU = 0.003 seconds 1669 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0588280 5.5653889 5.9740849 Created 1693 atoms using lattice units in orthogonal box = (0.0000000 -43.286358 0.0000000) to (53.014745 43.286358 8.9611274) create_atoms CPU = 0.002 seconds 1693 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 15 24 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3362 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/MO_856295952425_002#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 = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.538 | 6.538 | 6.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10951.739 0 -10951.739 165383.94 1172 0 -13642.5 0 -13642.5 -67016.601 Loop time of 88.7908 on 1 procs for 1172 steps with 3362 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 = -10951.7390268338 -13642.4877673659 -13642.5003185453 Force two-norm initial, final = 2487.9999 0.32963285 Force max component initial, final = 191.43547 0.036392162 Final line search alpha, max atom move = 0.70545149 0.025672905 Iterations, force evaluations = 1172 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.254 | 87.254 | 87.254 | 0.0 | 98.27 Neigh | 0.8846 | 0.8846 | 0.8846 | 0.0 | 1.00 Comm | 0.26907 | 0.26907 | 0.26907 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3835 | | | 0.43 Nlocal: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9789.00 ave 9789 max 9789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464860.0 ave 464860 max 464860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464860 Ave neighs/atom = 138.26889 Neighbor list builds = 26 Dangerous builds = 0 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 = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.537 | 6.537 | 6.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1172 0 -13642.5 0 -13642.5 -67016.601 41128.263 1234 0 -13767.928 0 -13767.928 -7.6444105 39420.01 Loop time of 2.72933 on 1 procs for 62 steps with 3362 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 = -13642.5003185453 -13767.9209158636 -13767.9281205092 Force two-norm initial, final = 3790.8427 7.0485151 Force max component initial, final = 2925.9900 1.9497583 Final line search alpha, max atom move = 5.8875991e-05 0.00011479395 Iterations, force evaluations = 62 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5444 | 2.5444 | 2.5444 | 0.0 | 93.22 Neigh | 0.1351 | 0.1351 | 0.1351 | 0.0 | 4.95 Comm | 0.0066498 | 0.0066498 | 0.0066498 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04322 | | | 1.58 Nlocal: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9700.00 ave 9700 max 9700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479502.0 ave 479502 max 479502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479502 Ave neighs/atom = 142.62403 Neighbor list builds = 4 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 = 15 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.673 | 6.673 | 6.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13767.928 0 -13767.928 -7.6444105 Loop time of 2.439e-06 on 1 procs for 0 steps with 3362 atoms 164.0% 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 | | 2.439e-06 | | |100.00 Nlocal: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9687.00 ave 9687 max 9687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479154.0 ave 479154 max 479154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479154 Ave neighs/atom = 142.52052 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 = 15 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.673 | 6.673 | 6.673 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 -13767.928 -13767.928 51.323562 82.197076 9.344231 -7.6444105 -7.6444105 37.185425 22.514685 -82.633342 2.2290018 5396.235 Loop time of 2.707e-06 on 1 procs for 0 steps with 3362 atoms 369.4% 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 | | 2.707e-06 | | |100.00 Nlocal: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9687.00 ave 9687 max 9687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239577.0 ave 239577 max 239577 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479154.0 ave 479154 max 479154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479154 Ave neighs/atom = 142.52052 Neighbor list builds = 0 Dangerous builds = 0 3362 -13767.9281205094 eV 2.22900182276055 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:32 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26