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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001 Created orthogonal box = (0 -72.06717 0) to (41.608 72.06717 7.0667674) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4012308 6.4675666 7.0667674 Created 1245 atoms using lattice units in orthogonal box = (0 -72.06717 0) to (41.608 72.06717 7.0667674) create_atoms CPU = 0.001 seconds 1245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4012308 6.4675666 7.0667674 Created 1249 atoms using lattice units in orthogonal box = (0 -72.06717 0) to (41.608 72.06717 7.0667674) create_atoms CPU = 0.001 seconds 1249 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 9 31 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 1 atoms, new total = 2493 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/SM_066295357485_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) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.655 | 8.655 | 8.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8525.6501 0 -8525.6501 76142.584 52 0 -9475.9835 0 -9475.9835 3429.2305 Loop time of 1.17493 on 1 procs for 52 steps with 2493 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8525.65010943654 -9475.97599649649 -9475.98354971012 Force two-norm initial, final = 1015.5822 0.27695182 Force max component initial, final = 309.85393 0.09863805 Final line search alpha, max atom move = 0.91934232 0.090682133 Iterations, force evaluations = 52 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1552 | 1.1552 | 1.1552 | 0.0 | 98.32 Neigh | 0.011502 | 0.011502 | 0.011502 | 0.0 | 0.98 Comm | 0.0045845 | 0.0045845 | 0.0045845 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003672 | | | 0.31 Nlocal: 2493 ave 2493 max 2493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12420 ave 12420 max 12420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248259 ave 248259 max 248259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248259 Ave neighs/atom = 99.582431 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.655 | 8.655 | 8.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -9475.9835 0 -9475.9835 3429.2305 42380.405 55 0 -9476.1456 0 -9476.1456 -363.84497 42469.215 Loop time of 0.0652905 on 1 procs for 3 steps with 2493 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 = -9475.98354971011 -9476.13784694269 -9476.14555050034 Force two-norm initial, final = 167.59919 17.066065 Force max component initial, final = 135.63072 11.942894 Final line search alpha, max atom move = 5.7057498e-05 0.00068143163 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064268 | 0.064268 | 0.064268 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021519 | 0.00021519 | 0.00021519 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008076 | | | 1.24 Nlocal: 2493 ave 2493 max 2493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12436 ave 12436 max 12436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248315 ave 248315 max 248315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248315 Ave neighs/atom = 99.604894 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy 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) = 8.286 | 8.286 | 8.286 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9476.1456 0 -9476.1456 -363.84497 Loop time of 6.61e-07 on 1 procs for 0 steps with 2493 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 2493 ave 2493 max 2493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12414 ave 12414 max 12414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248216 ave 248216 max 248216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248216 Ave neighs/atom = 99.565183 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.286 | 8.286 | 8.286 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 -9476.1456 -9476.1456 41.614884 144.52534 7.0612492 -363.84497 -363.84497 -450.62733 -264.95824 -375.94933 2.6197424 1290.5078 Loop time of 5.11e-07 on 1 procs for 0 steps with 2493 atoms 587.1% 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 | | 5.11e-07 | | |100.00 Nlocal: 2493 ave 2493 max 2493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12414 ave 12414 max 12414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248216 ave 248216 max 248216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 496432 ave 496432 max 496432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496432 Ave neighs/atom = 199.13037 Neighbor list builds = 0 Dangerous builds = 0 2493 -9476.14555050034 eV 2.6197423746253 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01