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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -47.260381 0.0000000) to (20.462537 47.260381 7.2345992) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8208456 5.9070255 7.2345992 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -47.260381 0.0000000) to (20.462537 47.260381 7.2345992) create_atoms CPU = 0.002 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8208456 5.9070255 7.2345992 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -47.260381 0.0000000) to (20.462537 47.260381 7.2345992) create_atoms CPU = 0.002 seconds 396 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 29 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 767 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_072689718616_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.506 | 4.506 | 4.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5500.6012 0 -5500.6012 33230.52 317 0 -5657.1314 0 -5657.1314 -4936.313 Loop time of 35.671 on 1 procs for 317 steps with 767 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 = -5500.60118375313 -5657.12587390127 -5657.13142653658 Force two-norm initial, final = 92.574828 0.31221754 Force max component initial, final = 15.662036 0.12787462 Final line search alpha, max atom move = 1.0000000 0.12787462 Iterations, force evaluations = 317 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.473 | 35.473 | 35.473 | 0.0 | 99.44 Neigh | 0.094145 | 0.094145 | 0.094145 | 0.0 | 0.26 Comm | 0.046518 | 0.046518 | 0.046518 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05777 | | | 0.16 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300.00 ave 3300 max 3300 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: 47820.0 ave 47820 max 47820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47820 Ave neighs/atom = 62.346806 Neighbor list builds = 11 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 317 0 -5657.1314 0 -5657.1314 -4936.313 13992.688 328 0 -5658.8035 0 -5658.8035 -5484.5613 13994.761 Loop time of 0.932148 on 1 procs for 11 steps with 767 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5657.13142653654 -5658.80208596041 -5658.80353231994 Force two-norm initial, final = 233.73683 1.1584902 Force max component initial, final = 174.86658 0.24416369 Final line search alpha, max atom move = 0.00020584184 5.0259103e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.926 | 0.926 | 0.926 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00498 | | | 0.53 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286.00 ave 3286 max 3286 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: 47812.0 ave 47812 max 47812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47812 Ave neighs/atom = 62.336375 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5658.8035 0 -5658.8035 -5484.5613 Loop time of 6.576e-06 on 1 procs for 0 steps with 767 atoms 182.5% 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 | | 6.576e-06 | | |100.00 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285.00 ave 3285 max 3285 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: 47936.0 ave 47936 max 47936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47936 Ave neighs/atom = 62.498044 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.645 | 4.645 | 4.645 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 -5658.8035 -5658.8035 20.258261 94.520762 7.308632 -5484.5613 -5484.5613 1.1080709 -16426.553 -28.238887 2.5527105 2228.4186 Loop time of 8.459e-06 on 1 procs for 0 steps with 767 atoms 271.9% 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 | | 8.459e-06 | | |100.00 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285.00 ave 3285 max 3285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968.0 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47936.0 ave 47936 max 47936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47936 Ave neighs/atom = 62.498044 Neighbor list builds = 0 Dangerous builds = 0 767 -5658.80353231994 eV 2.55271050245419 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37