LAMMPS (23 Jun 2022) 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 = 4.0780001 4.0780001 4.0780001 Created orthogonal box = (0 -46.137304 0) to (19.978039 46.137304 7.0633033) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6593463 5.767163 7.0633033 Created 384 atoms using lattice units in orthogonal box = (0 -46.137304 0) to (19.978039 46.137304 7.0633033) create_atoms CPU = 0.000 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6593463 5.767163 7.0633033 Created 396 atoms using lattice units in orthogonal box = (0 -46.137304 0) to (19.978039 46.137304 7.0633033) create_atoms CPU = 0.000 seconds 396 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 6 27 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 6.9945097022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 776 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_754413982908_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:187) 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 6 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2686.1733 0 -2686.1733 57612.044 67 0 -2922.1736 0 -2922.1736 44989.937 Loop time of 0.187289 on 1 procs for 67 steps with 776 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2686.17327996717 -2922.17121845437 -2922.17355377336 Force two-norm initial, final = 123.41787 0.15307114 Force max component initial, final = 16.234996 0.020603417 Final line search alpha, max atom move = 1 0.020603417 Iterations, force evaluations = 67 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18192 | 0.18192 | 0.18192 | 0.0 | 97.13 Neigh | 0.0023488 | 0.0023488 | 0.0023488 | 0.0 | 1.25 Comm | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001379 | | | 0.74 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 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: 62488 ave 62488 max 62488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62488 Ave neighs/atom = 80.525773 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 6 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -2922.1736 0 -2922.1736 44989.937 13020.957 86 0 -2926.8893 0 -2926.8893 243.137 13300.347 Loop time of 0.0311757 on 1 procs for 19 steps with 776 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2922.17355377334 -2926.88879267128 -2926.88929722858 Force two-norm initial, final = 655.55642 3.7255092 Force max component initial, final = 503.84072 2.6781361 Final line search alpha, max atom move = 0.00038022757 0.0010183012 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027325 | 0.027325 | 0.027325 | 0.0 | 87.65 Neigh | 0.0022711 | 0.0022711 | 0.0022711 | 0.0 | 7.28 Comm | 0.00029808 | 0.00029808 | 0.00029808 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001281 | | | 4.11 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 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: 60344 ave 60344 max 60344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60344 Ave neighs/atom = 77.762887 Neighbor list builds = 1 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 6 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 4.734 | 4.734 | 4.734 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2926.8893 0 -2926.8893 243.137 Loop time of 5.91e-07 on 1 procs for 0 steps with 776 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 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: 60256 ave 60256 max 60256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60256 Ave neighs/atom = 77.649485 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 6 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 4.734 | 4.734 | 4.734 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 -2926.8893 -2926.8893 19.979367 93.947984 7.0858797 243.137 243.137 156.26144 328.46213 244.68743 2.6447963 551.58178 Loop time of 5.01e-07 on 1 procs for 0 steps with 776 atoms 399.2% 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 | | 5.01e-07 | | |100.00 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30128 ave 30128 max 30128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60256 ave 60256 max 60256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60256 Ave neighs/atom = 77.649485 Neighbor list builds = 0 Dangerous builds = 0 776 -2926.88929722858 eV 2.64479630261464 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00