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 = 3.5620076 3.5620076 3.5620076 Created orthogonal box = (0.0000000 -42.146242 0.0000000) to (51.618394 42.146242 8.7251011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8992450 5.4188026 5.8167341 Created 1661 atoms using lattice units in orthogonal box = (0.0000000 -42.146242 0.0000000) to (51.618394 42.146242 8.7251011) create_atoms CPU = 0.003 seconds 1661 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8992450 5.4188026 5.8167341 Created 1685 atoms using lattice units in orthogonal box = (0.0000000 -42.146242 0.0000000) to (51.618394 42.146242 8.7251011) create_atoms CPU = 0.002 seconds 1685 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 3317 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_763197941039_000#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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.536 | 6.536 | 6.536 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14264.565 0 -14264.565 25036.507 109 0 -14532.053 0 -14532.053 -2554.2079 Loop time of 4.04451 on 1 procs for 109 steps with 3317 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 = -14264.5652089291 -14532.0409571234 -14532.0530983626 Force two-norm initial, final = 210.54468 0.58614858 Force max component initial, final = 23.445036 0.16797740 Final line search alpha, max atom move = 0.24469051 0.041102476 Iterations, force evaluations = 109 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9369 | 3.9369 | 3.9369 | 0.0 | 97.34 Neigh | 0.057215 | 0.057215 | 0.057215 | 0.0 | 1.41 Comm | 0.020255 | 0.020255 | 0.020255 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03012 | | | 0.74 Nlocal: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9734.00 ave 9734 max 9734 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: 457490.0 ave 457490 max 457490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457490 Ave neighs/atom = 137.92282 Neighbor list builds = 2 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 109 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 109 0 -14532.053 0 -14532.053 -2554.2079 37963.287 112 0 -14532.185 0 -14532.185 31.458477 37896.826 Loop time of 0.0969078 on 1 procs for 3 steps with 3317 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 = -14532.0530983626 -14532.1848578036 -14532.1852327388 Force two-norm initial, final = 131.41042 2.7768294 Force max component initial, final = 104.49397 2.1378834 Final line search alpha, max atom move = 0.00013576215 0.00029024364 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094311 | 0.094311 | 0.094311 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037511 | 0.00037511 | 0.00037511 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002222 | | | 2.29 Nlocal: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9881.00 ave 9881 max 9881 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: 457716.0 ave 457716 max 457716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457716 Ave neighs/atom = 137.99096 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.675 | 6.675 | 6.675 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14532.185 0 -14532.185 31.458477 Loop time of 2.051e-06 on 1 procs for 0 steps with 3317 atoms 195.0% 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 | | 2.051e-06 | | |100.00 Nlocal: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9887.00 ave 9887 max 9887 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: 458190.0 ave 458190 max 458190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458190 Ave neighs/atom = 138.13386 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.675 | 6.675 | 6.675 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 -14532.185 -14532.185 51.6694 84.14934 8.7160297 31.458477 31.458477 48.959619 -44.874212 90.290024 2.2732379 1801.517 Loop time of 2.067e-06 on 1 procs for 0 steps with 3317 atoms 290.3% 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 | | 2.067e-06 | | |100.00 Nlocal: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9887.00 ave 9887 max 9887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229095.0 ave 229095 max 229095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458190.0 ave 458190 max 458190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458190 Ave neighs/atom = 138.13386 Neighbor list builds = 0 Dangerous builds = 0 3317 -14532.1852327388 eV 2.27323788437598 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04