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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0.0000000 -40.567217 0.0000000) to (8.1134433 40.567217 3.6284422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8680660 4.8680660 3.6284422 Created 100 atoms using lattice units in orthogonal box = (0.0000000 -40.567217 0.0000000) to (8.1134433 40.567217 3.6284422) create_atoms CPU = 0.001 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8680660 4.8680660 3.6284422 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -40.567217 0.0000000) to (8.1134433 40.567217 3.6284422) create_atoms CPU = 0.000 seconds 102 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 3 22 1 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 202 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 3 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -797.06112 0 -797.06112 99604.557 75 0 -843.99869 0 -843.99869 15948.63 Loop time of 0.233391 on 1 procs for 75 steps with 202 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 = -797.06111713736 -843.998037176444 -843.998689513219 Force two-norm initial, final = 79.563473 0.096613230 Force max component initial, final = 20.995201 0.030392381 Final line search alpha, max atom move = 1.0000000 0.030392381 Iterations, force evaluations = 75 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22595 | 0.22595 | 0.22595 | 0.0 | 96.81 Neigh | 0.0019165 | 0.0019165 | 0.0019165 | 0.0 | 0.82 Comm | 0.003497 | 0.003497 | 0.003497 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002023 | | | 0.87 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3268.00 ave 3268 max 3268 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: 29044.0 ave 29044 max 29044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29044 Ave neighs/atom = 143.78218 Neighbor list builds = 1 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 3 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -843.99869 0 -843.99869 15948.63 2388.5296 113 0 -844.46908 0 -844.46908 15.805724 2419.2825 Loop time of 0.0820938 on 1 procs for 38 steps with 202 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 = -843.99868951322 -844.468791808484 -844.469081052022 Force two-norm initial, final = 44.520659 0.52443941 Force max component initial, final = 35.579390 0.18116082 Final line search alpha, max atom move = 0.00055991373 0.00010143443 Iterations, force evaluations = 38 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073654 | 0.073654 | 0.073654 | 0.0 | 89.72 Neigh | 0.0019965 | 0.0019965 | 0.0019965 | 0.0 | 2.43 Comm | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005269 | | | 6.42 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3263.00 ave 3263 max 3263 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: 29236.0 ave 29236 max 29236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29236 Ave neighs/atom = 144.73267 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 3 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -844.46908 0 -844.46908 15.805724 Loop time of 1.915e-06 on 1 procs for 0 steps with 202 atoms 156.7% 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 | | 1.915e-06 | | |100.00 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3263.00 ave 3263 max 3263 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: 29312.0 ave 29312 max 29312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29312 Ave neighs/atom = 145.10891 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 3 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 4.575 | 4.575 | 4.575 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 -844.46908 -844.46908 8.0941997 79.978508 3.73714 15.805724 15.805724 71.490846 99.494668 -123.56834 2.3307611 108.90274 Loop time of 1.777e-06 on 1 procs for 0 steps with 202 atoms 225.1% 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 | | 1.777e-06 | | |100.00 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3263.00 ave 3263 max 3263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656.0 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29312.0 ave 29312 max 29312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29312 Ave neighs/atom = 145.10891 Neighbor list builds = 0 Dangerous builds = 0 202 -844.469081052022 eV 2.33076106926115 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00