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 -78.054998 0) to (45.065074 78.054998 7.0667674) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6489453 5.9714206 7.0667674 Created 1463 atoms using lattice units in orthogonal box = (0 -78.054998 0) to (45.065074 78.054998 7.0667674) create_atoms CPU = 0.001 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6489453 5.9714206 7.0667674 Created 1465 atoms using lattice units in orthogonal box = (0 -78.054998 0) to (45.065074 78.054998 7.0667674) create_atoms CPU = 0.001 seconds 1465 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 = 10 34 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 4 atoms, new total = 2924 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 = 10 34 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) = 8.789 | 8.789 | 8.789 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9805.52 0 -9805.52 72651.901 102 0 -11117.384 0 -11117.384 2408.1868 Loop time of 2.60155 on 1 procs for 102 steps with 2924 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9805.51996022685 -11117.3732737392 -11117.3840005332 Force two-norm initial, final = 1272.3245 0.33442088 Force max component initial, final = 405.24141 0.081199101 Final line search alpha, max atom move = 0.77116093 0.062617574 Iterations, force evaluations = 102 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.545 | 2.545 | 2.545 | 0.0 | 97.83 Neigh | 0.03957 | 0.03957 | 0.03957 | 0.0 | 1.52 Comm | 0.0089141 | 0.0089141 | 0.0089141 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008042 | | | 0.31 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12872 ave 12872 max 12872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291458 ave 291458 max 291458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291458 Ave neighs/atom = 99.677839 Neighbor list builds = 6 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 : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.792 | 8.792 | 8.792 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -11117.384 0 -11117.384 2408.1868 49715.476 105 0 -11117.451 0 -11117.451 14.836248 49781.375 Loop time of 0.107734 on 1 procs for 3 steps with 2924 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11117.3840005332 -11117.4511150697 -11117.4511222243 Force two-norm initial, final = 132.47511 0.87290812 Force max component initial, final = 95.418882 0.53513453 Final line search alpha, max atom move = 0.0028258652 0.001512218 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10617 | 0.10617 | 0.10617 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032098 | 0.00032098 | 0.00032098 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001244 | | | 1.15 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12851 ave 12851 max 12851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291495 ave 291495 max 291495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291495 Ave neighs/atom = 99.690492 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 = 10 34 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) = 8.423 | 8.423 | 8.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11117.451 0 -11117.451 14.836248 Loop time of 6.72e-07 on 1 procs for 0 steps with 2924 atoms 148.8% 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 | | 6.72e-07 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12825 ave 12825 max 12825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291442 ave 291442 max 291442 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 = 291442 Ave neighs/atom = 99.672367 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) = 8.423 | 8.423 | 8.423 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 -11117.451 -11117.451 45.046725 156.31909 7.0695479 14.836248 14.836248 13.981014 13.298048 17.229683 2.6451196 1225.1482 Loop time of 7.21e-07 on 1 procs for 0 steps with 2924 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12825 ave 12825 max 12825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291442 ave 291442 max 291442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582884 ave 582884 max 582884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582884 Ave neighs/atom = 199.34473 Neighbor list builds = 0 Dangerous builds = 0 2924 -11117.4511222243 eV 2.6451195904409 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02