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 -43.900379 0.0000000) to (15.521128 43.900379 5.1737093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1737093 6.0972749 5.1737093 Created 288 atoms using lattice units in orthogonal box = (0.0000000 -43.900379 0.0000000) to (15.521128 43.900379 5.1737093) create_atoms CPU = 0.001 seconds 288 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1737093 6.0972749 5.1737093 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -43.900379 0.0000000) to (15.521128 43.900379 5.1737093) create_atoms CPU = 0.001 seconds 292 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 = 5 25 2 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 = 580 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 = 5 25 2 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) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1959.0082 0 -1959.0082 171905.88 669 0 -2350.7591 0 -2350.7591 -51446.543 Loop time of 8.94669 on 1 procs for 669 steps with 580 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 = -1959.00823114618 -2350.75699906375 -2350.75909219492 Force two-norm initial, final = 745.44051 0.15400243 Force max component initial, final = 173.50469 0.034696191 Final line search alpha, max atom move = 1.0000000 0.034696191 Iterations, force evaluations = 669 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8149 | 8.8149 | 8.8149 | 0.0 | 98.53 Neigh | 0.055768 | 0.055768 | 0.055768 | 0.0 | 0.62 Comm | 0.044701 | 0.044701 | 0.044701 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03129 | | | 0.35 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423.00 ave 4423 max 4423 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: 78512.0 ave 78512 max 78512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78512 Ave neighs/atom = 135.36552 Neighbor list builds = 12 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 = 5 25 2 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 : 669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 669 0 -2350.7591 0 -2350.7591 -51446.543 7050.5594 713 0 -2361.7198 0 -2361.7198 58.478258 6785.1633 Loop time of 0.339086 on 1 procs for 44 steps with 580 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 = -2350.75909219492 -2361.71914808486 -2361.71982045106 Force two-norm initial, final = 473.33324 2.1847143 Force max component initial, final = 433.65870 1.4328675 Final line search alpha, max atom move = 0.00064589903 0.00092548772 Iterations, force evaluations = 44 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32507 | 0.32507 | 0.32507 | 0.0 | 95.87 Neigh | 0.0050898 | 0.0050898 | 0.0050898 | 0.0 | 1.50 Comm | 0.0017097 | 0.0017097 | 0.0017097 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007212 | | | 2.13 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4586.00 ave 4586 max 4586 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: 82536.0 ave 82536 max 82536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82536 Ave neighs/atom = 142.30345 Neighbor list builds = 1 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 = 5 25 2 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) = 4.667 | 4.667 | 4.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2361.7198 0 -2361.7198 58.478258 Loop time of 1.844e-06 on 1 procs for 0 steps with 580 atoms 108.5% 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 | | 1.844e-06 | | |100.00 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4580.00 ave 4580 max 4580 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: 82552.0 ave 82552 max 82552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82552 Ave neighs/atom = 142.33103 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 = 5 25 2 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) = 4.667 | 4.667 | 4.667 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 -2361.7198 -2361.7198 15.412679 88.834688 4.9556383 58.478258 58.478258 335.97807 -61.480346 -99.062948 2.2712863 1384.262 Loop time of 1.951e-06 on 1 procs for 0 steps with 580 atoms 153.8% 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 | | 1.951e-06 | | |100.00 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4580.00 ave 4580 max 4580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41276.0 ave 41276 max 41276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82552.0 ave 82552 max 82552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82552 Ave neighs/atom = 142.33103 Neighbor list builds = 0 Dangerous builds = 0 580 -2361.71982045106 eV 2.2712862833489 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26