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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -40.585931 0.0000000) to (49.707411 40.585931 8.4020859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6808469 5.2181911 5.6013906 Created 1661 atoms using lattice units in orthogonal box = (0.0000000 -40.585931 0.0000000) to (49.707411 40.585931 8.4020859) create_atoms CPU = 0.003 seconds 1661 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6808469 5.2181911 5.6013906 Created 1685 atoms using lattice units in orthogonal box = (0.0000000 -40.585931 0.0000000) to (49.707411 40.585931 8.4020859) create_atoms CPU = 0.003 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 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 8 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.437 | 7.437 | 7.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13100.581 0 -13100.581 7520.6099 83 0 -13218.151 0 -13218.151 27138.121 Loop time of 5.16764 on 1 procs for 83 steps with 3317 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13100.5807944494 -13218.1380699047 -13218.151009438 Force two-norm initial, final = 80.797315 0.48433170 Force max component initial, final = 10.555026 0.15408618 Final line search alpha, max atom move = 0.51800897 0.079818023 Iterations, force evaluations = 83 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0804 | 5.0804 | 5.0804 | 0.0 | 98.31 Neigh | 0.039874 | 0.039874 | 0.039874 | 0.0 | 0.77 Comm | 0.02056 | 0.02056 | 0.02056 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02677 | | | 0.52 Nlocal: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11533.0 ave 11533 max 11533 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: 662784.0 ave 662784 max 662784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662784 Ave neighs/atom = 199.81429 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.437 | 7.437 | 7.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -13218.151 0 -13218.151 27138.121 33901.098 91 0 -13221.478 0 -13221.478 -19.37864 34126.348 Loop time of 0.358459 on 1 procs for 8 steps with 3317 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 = -13218.151009438 -13221.4773500432 -13221.4776093247 Force two-norm initial, final = 1108.9901 2.4704105 Force max component initial, final = 972.21187 1.6699638 Final line search alpha, max atom move = 0.00013161156 0.00021978653 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3506 | 0.3506 | 0.3506 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006806 | | | 1.90 Nlocal: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11866.0 ave 11866 max 11866 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: 660820.0 ave 660820 max 660820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660820 Ave neighs/atom = 199.22219 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.574 | 7.574 | 7.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13221.478 0 -13221.478 -19.37864 Loop time of 2.536e-06 on 1 procs for 0 steps with 3317 atoms 157.7% 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 | | 2.536e-06 | | |100.00 Nlocal: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11862.0 ave 11862 max 11862 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: 658216.0 ave 658216 max 658216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658216 Ave neighs/atom = 198.43714 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.574 | 7.574 | 7.574 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 -13221.478 -13221.478 49.685307 81.734861 8.4033898 -19.37864 -19.37864 39.36891 -19.090581 -78.414248 2.2194867 2694.7947 Loop time of 2.417e-06 on 1 procs for 0 steps with 3317 atoms 289.6% 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 | | 2.417e-06 | | |100.00 Nlocal: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11862.0 ave 11862 max 11862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 329108.0 ave 329108 max 329108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 658216.0 ave 658216 max 658216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658216 Ave neighs/atom = 198.43714 Neighbor list builds = 0 Dangerous builds = 0 3317 -13221.4776093247 eV 2.21948673344726 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06