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 = 2.8638485 2.8638485 2.8638485 Created orthogonal box = (0.0000000 -33.885513 0.0000000) to (41.501108 33.885513 7.0149676) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7429837 4.3567088 4.6766450 Created 839 atoms using lattice units in orthogonal box = (0.0000000 -33.885513 0.0000000) to (41.501108 33.885513 7.0149676) create_atoms CPU = 0.002 seconds 839 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7429837 4.3567088 4.6766450 Created 845 atoms using lattice units in orthogonal box = (0.0000000 -33.885513 0.0000000) to (41.501108 33.885513 7.0149676) create_atoms CPU = 0.001 seconds 845 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 12 2 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1668 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_147603128437_004#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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 12 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 8.779 | 8.779 | 8.779 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6038.0653 0 -6038.0653 72435.605 136 0 -6920.5392 0 -6920.5392 -3854.7304 Loop time of 11.0448 on 1 procs for 136 steps with 1668 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 = -6038.06525919979 -6920.53275253703 -6920.53920356196 Force two-norm initial, final = 893.73923 0.35457083 Force max component initial, final = 171.94654 0.032555744 Final line search alpha, max atom move = 1.0000000 0.032555744 Iterations, force evaluations = 136 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.43 Neigh | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.93 Comm | 0.04254 | 0.04254 | 0.04254 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02796 | | | 0.25 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14131.0 ave 14131 max 14131 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: 1.00468e+06 ave 1.00468e+06 max 1.00468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1004678 Ave neighs/atom = 602.32494 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 12 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.783 | 8.783 | 8.783 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -6920.5392 0 -6920.5392 -3854.7304 19730.106 139 0 -6920.6338 0 -6920.6338 -12.956711 19685.085 Loop time of 0.258161 on 1 procs for 3 steps with 1668 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 = -6920.53920356195 -6920.63227944791 -6920.63383079599 Force two-norm initial, final = 97.165535 1.5349389 Force max component initial, final = 83.987522 1.0171515 Final line search alpha, max atom move = 9.6265892e-05 9.7916993e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25466 | 0.25466 | 0.25466 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006571 | 0.0006571 | 0.0006571 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002845 | | | 1.10 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161.0 ave 14161 max 14161 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: 1.00646e+06 ave 1.00646e+06 max 1.00646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1006460 Ave neighs/atom = 603.39329 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 12 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 8.921 | 8.921 | 8.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6920.6338 0 -6920.6338 -12.956711 Loop time of 2.263e-06 on 1 procs for 0 steps with 1668 atoms 132.6% 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 | | 2.263e-06 | | |100.00 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195.0 ave 14195 max 14195 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: 1.00740e+06 ave 1.0074e+06 max 1.0074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1007400 Ave neighs/atom = 603.95683 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 12 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 8.921 | 8.921 | 8.921 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 -6920.6338 -6920.6338 41.513753 67.723937 7.0016936 -12.956711 -12.956711 -73.11701 82.728821 -48.481943 2.3318028 2513.8038 Loop time of 2.492e-06 on 1 procs for 0 steps with 1668 atoms 240.8% 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 | | 2.492e-06 | | |100.00 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195.0 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 503700.0 ave 503700 max 503700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.00740e+06 ave 1.0074e+06 max 1.0074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1007400 Ave neighs/atom = 603.95683 Neighbor list builds = 0 Dangerous builds = 0 1668 -6920.63383079599 eV 2.33180280675322 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12