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 = 3.4986963 3.4986963 3.4986963 Created orthogonal box = (0.0000000 -41.397133 0.0000000) to (50.700927 41.397133 8.5700208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7943916 5.3224886 5.7133472 Created 1659 atoms using lattice units in orthogonal box = (0.0000000 -41.397133 0.0000000) to (50.700927 41.397133 8.5700208) create_atoms CPU = 0.003 seconds 1659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7943916 5.3224886 5.7133472 Created 1683 atoms using lattice units in orthogonal box = (0.0000000 -41.397133 0.0000000) to (50.700927 41.397133 8.5700208) create_atoms CPU = 0.002 seconds 1683 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 22 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 3315 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.999 | 6.999 | 6.999 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13480.82 0 -13480.82 3338.7332 130 0 -13590.337 0 -13590.337 -10662.424 Loop time of 6.74088 on 1 procs for 130 steps with 3315 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13480.8203227686 -13590.3246629525 -13590.3368970911 Force two-norm initial, final = 53.154081 0.40232640 Force max component initial, final = 6.8203444 0.097736208 Final line search alpha, max atom move = 0.59960631 0.058603248 Iterations, force evaluations = 130 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5642 | 6.5642 | 6.5642 | 0.0 | 97.38 Neigh | 0.10281 | 0.10281 | 0.10281 | 0.0 | 1.53 Comm | 0.031034 | 0.031034 | 0.031034 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04284 | | | 0.64 Nlocal: 3315.00 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664.0 ave 10664 max 10664 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: 576670.0 ave 576670 max 576670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576670 Ave neighs/atom = 173.95777 Neighbor list builds = 3 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.996 | 6.996 | 6.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -13590.337 0 -13590.337 -10662.424 35974.771 135 0 -13591.535 0 -13591.535 293.2119 35639.484 Loop time of 0.183335 on 1 procs for 5 steps with 3315 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 = -13590.3368970912 -13591.5233581123 -13591.5352398862 Force two-norm initial, final = 424.15663 14.581213 Force max component initial, final = 308.72136 12.325248 Final line search alpha, max atom move = 2.8642801e-05 0.00035302962 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17919 | 0.17919 | 0.17919 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058727 | 0.00058727 | 0.00058727 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003554 | | | 1.94 Nlocal: 3315.00 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665.0 ave 10665 max 10665 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: 576692.0 ave 576692 max 576692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576692 Ave neighs/atom = 173.96440 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 7.135 | 7.135 | 7.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13591.535 0 -13591.535 293.2119 Loop time of 2.376e-06 on 1 procs for 0 steps with 3315 atoms 126.3% 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 | | 2.376e-06 | | |100.00 Nlocal: 3315.00 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10763.0 ave 10763 max 10763 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: 577578.0 ave 577578 max 577578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577578 Ave neighs/atom = 174.23167 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 7.135 | 7.135 | 7.135 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 -13591.535 -13591.535 50.559 82.411109 8.5535654 293.2119 293.2119 345.61235 -18.995459 553.01881 2.1445234 1605.4895 Loop time of 2.609e-06 on 1 procs for 0 steps with 3315 atoms 268.3% 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 | | 2.609e-06 | | |100.00 Nlocal: 3315.00 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10763.0 ave 10763 max 10763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288789.0 ave 288789 max 288789 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577578.0 ave 577578 max 577578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577578 Ave neighs/atom = 174.23167 Neighbor list builds = 0 Dangerous builds = 0 3315 -13591.5352398862 eV 2.14452342254103 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08