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 -50.412703 0) to (30.87135 50.412703 9.3080622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6129727 5.7287163 6.2053748 Created 1050 atoms using lattice units in orthogonal box = (0 -50.412703 0) to (30.87135 50.412703 9.3080622) create_atoms CPU = 0.001 seconds 1050 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6129727 5.7287163 6.2053748 Created 1074 atoms using lattice units in orthogonal box = (0 -50.412703 0) to (30.87135 50.412703 9.3080622) create_atoms CPU = 0.001 seconds 1074 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 = 7 23 3 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 12 atoms, new total = 2112 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 = 7 23 3 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) = 8.537 | 8.537 | 8.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12069.437 0 -12069.437 8386.5051 30 0 -12126.222 0 -12126.222 3789.1276 Loop time of 0.637578 on 1 procs for 30 steps with 2112 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 = -12069.4374589103 -12126.2152615082 -12126.2221290205 Force two-norm initial, final = 40.079905 0.2316741 Force max component initial, final = 4.0585999 0.019124435 Final line search alpha, max atom move = 1 0.019124435 Iterations, force evaluations = 30 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63404 | 0.63404 | 0.63404 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018949 | 0.0018949 | 0.0018949 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001641 | | | 0.26 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9195 ave 9195 max 9195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212231 ave 212231 max 212231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212231 Ave neighs/atom = 100.48816 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.537 | 8.537 | 8.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -12126.222 0 -12126.222 3789.1276 28972.427 34 0 -12126.482 0 -12126.482 -6.8603841 29014.203 Loop time of 0.0748233 on 1 procs for 4 steps with 2112 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 = -12126.2221290205 -12126.4815221996 -12126.4824555435 Force two-norm initial, final = 193.53401 1.20706 Force max component initial, final = 193.02018 0.91472703 Final line search alpha, max atom move = 6.8755265e-05 6.28923e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073683 | 0.073683 | 0.073683 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021569 | 0.00021569 | 0.00021569 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009248 | | | 1.24 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9195 ave 9195 max 9195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211727 ave 211727 max 211727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211727 Ave neighs/atom = 100.24953 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 = 7 23 3 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) = 8.168 | 8.168 | 8.168 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12126.482 0 -12126.482 -6.8603841 Loop time of 6.61e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9195 ave 9195 max 9195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211449 ave 211449 max 211449 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 = 211449 Ave neighs/atom = 100.1179 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) = 8.168 | 8.168 | 8.168 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 -12126.482 -12126.482 30.853144 101.10187 9.3014798 -6.8603841 -6.8603841 -50.481823 -8.3919201 38.292591 2.5298801 752.96949 Loop time of 5.71e-07 on 1 procs for 0 steps with 2112 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9195 ave 9195 max 9195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211449 ave 211449 max 211449 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422898 ave 422898 max 422898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422898 Ave neighs/atom = 200.2358 Neighbor list builds = 0 Dangerous builds = 0 2112 -12126.4824555435 eV 2.52988008285655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00