LAMMPS (2 Aug 2023 - Update 1) 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 -62.846462 0) to (25.656961 62.846462 8.8878318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1576705 5.4466933 5.9252212 Created 1194 atoms using lattice units in orthogonal box = (0 -62.846462 0) to (25.656961 62.846462 8.8878318) create_atoms CPU = 0.001 seconds 1194 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1576705 5.4466933 5.9252212 Created 1202 atoms using lattice units in orthogonal box = (0 -62.846462 0) to (25.656961 62.846462 8.8878318) create_atoms CPU = 0.001 seconds 1202 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 26 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2396 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 7.805 | 7.805 | 7.805 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9681.0834 0 -9681.0834 41227.89 815 0 -10153.67 0 -10153.67 -25735.592 Loop time of 25.3792 on 1 procs for 815 steps with 2396 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 = -9681.08340568874 -10153.6608023409 -10153.6702345869 Force two-norm initial, final = 532.41454 0.33468668 Force max component initial, final = 99.882672 0.049143822 Final line search alpha, max atom move = 1 0.049143822 Iterations, force evaluations = 815 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.79 | 24.79 | 24.79 | 0.0 | 97.68 Neigh | 0.45644 | 0.45644 | 0.45644 | 0.0 | 1.80 Comm | 0.077352 | 0.077352 | 0.077352 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05501 | | | 0.22 Nlocal: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13226 ave 13226 max 13226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790338 ave 790338 max 790338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790338 Ave neighs/atom = 329.85726 Neighbor list builds = 27 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 8.184 | 8.184 | 8.184 Mbytes Step Temp E_pair E_mol TotEng Press Volume 815 0 -10153.67 0 -10153.67 -25735.592 28662.354 867 0 -10212.864 0 -10212.864 -6.3047982 28273.517 Loop time of 0.872296 on 1 procs for 52 steps with 2396 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 = -10153.6702345869 -10212.8565020262 -10212.8640215634 Force two-norm initial, final = 1959.1722 4.0470655 Force max component initial, final = 1575.7632 0.78205506 Final line search alpha, max atom move = 6.1997967e-05 4.8485823e-05 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82698 | 0.82698 | 0.82698 | 0.0 | 94.81 Neigh | 0.032133 | 0.032133 | 0.032133 | 0.0 | 3.68 Comm | 0.0025837 | 0.0025837 | 0.0025837 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0106 | | | 1.21 Nlocal: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12906 ave 12906 max 12906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803860 ave 803860 max 803860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803860 Ave neighs/atom = 335.50083 Neighbor list builds = 2 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.319 | 8.319 | 8.319 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10212.864 0 -10212.864 -6.3047982 Loop time of 6.92e-07 on 1 procs for 0 steps with 2396 atoms 289.0% 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 | | 6.92e-07 | | |100.00 Nlocal: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12751 ave 12751 max 12751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788546 ave 788546 max 788546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788546 Ave neighs/atom = 329.10935 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.319 | 8.319 | 8.319 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 -10212.864 -10212.864 24.643228 123.2758 9.3068866 -6.3047982 -6.3047982 17.017411 10.474441 -46.406247 2.3332398 4632.3386 Loop time of 4.21e-07 on 1 procs for 0 steps with 2396 atoms 237.5% 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 | | 4.21e-07 | | |100.00 Nlocal: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12751 ave 12751 max 12751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394273 ave 394273 max 394273 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788546 ave 788546 max 788546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788546 Ave neighs/atom = 329.10935 Neighbor list builds = 0 Dangerous builds = 0 2396 -10212.8640215634 eV 2.3332398344899 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26