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_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005 Created orthogonal box = (0 -62.208689 0) to (43.988186 62.208689 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5654009 6.0351713 5.3740122 Created 1072 atoms using lattice units in orthogonal box = (0 -62.208689 0) to (43.988186 62.208689 5.3740122) create_atoms CPU = 0.001 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5654009 6.0351713 5.3740122 Created 1080 atoms using lattice units in orthogonal box = (0 -62.208689 0) to (43.988186 62.208689 5.3740122) create_atoms CPU = 0.001 seconds 1080 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 10 29 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 8 atoms, new total = 2144 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_306597220004_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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 10 29 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) = 8.506 | 8.506 | 8.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9487.8696 0 -9487.8696 202181.99 59 0 -12294.074 0 -12294.074 6961.3152 Loop time of 1.12413 on 1 procs for 59 steps with 2144 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9487.86955596115 -12294.0622998568 -12294.0738111782 Force two-norm initial, final = 2977.2307 0.34930197 Force max component initial, final = 470.80044 0.023054305 Final line search alpha, max atom move = 1 0.023054305 Iterations, force evaluations = 59 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1053 | 1.1053 | 1.1053 | 0.0 | 98.33 Neigh | 0.0099846 | 0.0099846 | 0.0099846 | 0.0 | 0.89 Comm | 0.0050427 | 0.0050427 | 0.0050427 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003795 | | | 0.34 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12477 ave 12477 max 12477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215232 ave 215232 max 215232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215232 Ave neighs/atom = 100.38806 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.521 | 8.521 | 8.521 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -12294.074 0 -12294.074 6961.3152 29411.403 62 0 -12294.339 0 -12294.339 244.32947 29486.727 Loop time of 0.0560767 on 1 procs for 3 steps with 2144 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 = -12294.0738111782 -12294.3267864416 -12294.3385901812 Force two-norm initial, final = 245.74071 8.9059411 Force max component initial, final = 214.68941 7.4065099 Final line search alpha, max atom move = 3.3369838e-05 0.00024715404 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054935 | 0.054935 | 0.054935 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002235 | 0.0002235 | 0.0002235 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009184 | | | 1.64 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13246 ave 13246 max 13246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215904 ave 215904 max 215904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215904 Ave neighs/atom = 100.70149 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 10 29 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) = 8.152 | 8.152 | 8.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12294.339 0 -12294.339 244.32947 Loop time of 6.91e-07 on 1 procs for 0 steps with 2144 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215736 ave 215736 max 215736 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 = 215736 Ave neighs/atom = 100.62313 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) = 8.152 | 8.152 | 8.152 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 -12294.339 -12294.339 43.99321 124.70087 5.3749129 244.32947 244.32947 257.99338 403.35351 71.641524 2.4744487 812.01711 Loop time of 5.21e-07 on 1 procs for 0 steps with 2144 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215736 ave 215736 max 215736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431472 ave 431472 max 431472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431472 Ave neighs/atom = 201.24627 Neighbor list builds = 0 Dangerous builds = 0 2144 -12294.3385901812 eV 2.47444870482538 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01