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 -70.068547 0) to (35.034273 70.068547 3.8000005) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.358183 5.358183 3.8000005 Created 680 atoms using lattice units in orthogonal box = (0 -70.068547 0) to (35.034273 70.068547 3.8000005) create_atoms CPU = 0.000 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.358183 5.358183 3.8000005 Created 682 atoms using lattice units in orthogonal box = (0 -70.068547 0) to (35.034273 70.068547 3.8000005) create_atoms CPU = 0.000 seconds 682 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 = 8 32 1 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 0 atoms, new total = 1362 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 = 8 32 1 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) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7410.903 0 -7410.903 100256.77 70 0 -7813.8612 0 -7813.8612 9579.6488 Loop time of 0.912703 on 1 procs for 70 steps with 1362 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 = -7410.9030416926 -7813.85433912251 -7813.86124802291 Force two-norm initial, final = 700.97735 0.28930012 Force max component initial, final = 134.3982 0.036928398 Final line search alpha, max atom move = 1 0.036928398 Iterations, force evaluations = 70 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89788 | 0.89788 | 0.89788 | 0.0 | 98.38 Neigh | 0.0064777 | 0.0064777 | 0.0064777 | 0.0 | 0.71 Comm | 0.0053364 | 0.0053364 | 0.0053364 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00301 | | | 0.33 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11295 ave 11295 max 11295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137680 ave 137680 max 137680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137680 Ave neighs/atom = 101.08664 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.865 | 7.865 | 7.865 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -7813.8612 0 -7813.8612 9579.6488 18656.487 75 0 -7814.3346 0 -7814.3346 263.33722 18722.09 Loop time of 0.0502748 on 1 procs for 5 steps with 1362 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 = -7813.86124802291 -7814.33359116827 -7814.33460168007 Force two-norm initial, final = 246.79529 5.9508287 Force max component initial, final = 231.07451 4.2535532 Final line search alpha, max atom move = 0.00011416104 0.00048559006 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049073 | 0.049073 | 0.049073 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026821 | 0.00026821 | 0.00026821 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009331 | | | 1.86 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11333 ave 11333 max 11333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137024 ave 137024 max 137024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137024 Ave neighs/atom = 100.60499 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 = 8 32 1 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) = 7.497 | 7.497 | 7.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7814.3346 0 -7814.3346 263.33722 Loop time of 6.62e-07 on 1 procs for 0 steps with 1362 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11338 ave 11338 max 11338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136742 ave 136742 max 136742 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 = 136742 Ave neighs/atom = 100.39794 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) = 7.497 | 7.497 | 7.497 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 -7814.3346 -7814.3346 35.008435 140.70472 3.800782 263.33722 263.33722 363.737 347.22663 79.048019 2.4141844 161.86386 Loop time of 6.01e-07 on 1 procs for 0 steps with 1362 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11338 ave 11338 max 11338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136742 ave 136742 max 136742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273484 ave 273484 max 273484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273484 Ave neighs/atom = 200.79589 Neighbor list builds = 0 Dangerous builds = 0 1362 -7814.33460168007 eV 2.41418444153202 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01