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 -64.934437 0) to (32.467218 64.934437 3.8000005) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8923206 4.8923206 3.8000005 Created 584 atoms using lattice units in orthogonal box = (0 -64.934437 0) to (32.467218 64.934437 3.8000005) create_atoms CPU = 0.000 seconds 584 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8923206 4.8923206 3.8000005 Created 586 atoms using lattice units in orthogonal box = (0 -64.934437 0) to (32.467218 64.934437 3.8000005) create_atoms CPU = 0.000 seconds 586 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 30 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 2 atoms, new total = 1168 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 30 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) = 7.782 | 7.782 | 7.782 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6404.5212 0 -6404.5212 71595.76 21 0 -6691.8134 0 -6691.8134 13638.713 Loop time of 0.215569 on 1 procs for 21 steps with 1168 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 = -6404.52123686735 -6691.8072889825 -6691.81340555633 Force two-norm initial, final = 692.40359 0.27847255 Force max component initial, final = 239.02683 0.062452894 Final line search alpha, max atom move = 1 0.062452894 Iterations, force evaluations = 21 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21342 | 0.21342 | 0.21342 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013503 | 0.0013503 | 0.0013503 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008031 | | | 0.37 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10118 ave 10118 max 10118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117242 ave 117242 max 117242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117242 Ave neighs/atom = 100.37842 Neighbor list builds = 0 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.782 | 7.782 | 7.782 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -6691.8134 0 -6691.8134 13638.713 16022.63 29 0 -6692.6545 0 -6692.6545 58.058413 16105.639 Loop time of 0.0668147 on 1 procs for 8 steps with 1168 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 = -6691.81340555633 -6692.65439063019 -6692.65454935156 Force two-norm initial, final = 286.96338 1.1857026 Force max component initial, final = 268.58194 0.62751743 Final line search alpha, max atom move = 0.00046254285 0.0002902537 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065087 | 0.065087 | 0.065087 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038846 | 0.00038846 | 0.00038846 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001339 | | | 2.00 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10090 ave 10090 max 10090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117046 ave 117046 max 117046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117046 Ave neighs/atom = 100.21062 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 30 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) = 7.413 | 7.413 | 7.413 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6692.6545 0 -6692.6545 58.058413 Loop time of 6.51e-07 on 1 procs for 0 steps with 1168 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10057 ave 10057 max 10057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116866 ave 116866 max 116866 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 = 116866 Ave neighs/atom = 100.05651 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) = 7.413 | 7.413 | 7.413 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 -6692.6545 -6692.6545 32.443605 130.73549 3.7971292 58.058413 58.058413 62.379546 53.131891 58.663803 2.3700514 540.76714 Loop time of 4.41e-07 on 1 procs for 0 steps with 1168 atoms 453.5% 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 | | 4.41e-07 | | |100.00 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10057 ave 10057 max 10057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116866 ave 116866 max 116866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233732 ave 233732 max 233732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233732 Ave neighs/atom = 200.11301 Neighbor list builds = 0 Dangerous builds = 0 1168 -6692.65454935156 eV 2.37005135266337 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00