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 -39.490763 0) to (27.924187 39.490763 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2053748 5.119173 5.3740122 Created 432 atoms using lattice units in orthogonal box = (0 -39.490763 0) to (27.924187 39.490763 5.3740122) create_atoms CPU = 0.000 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2053748 5.119173 5.3740122 Created 440 atoms using lattice units in orthogonal box = (0 -39.490763 0) to (27.924187 39.490763 5.3740122) create_atoms CPU = 0.000 seconds 440 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 18 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 = 864 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 18 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) = 7.276 | 7.276 | 7.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4887.369 0 -4887.369 35906.555 30 0 -4944.1443 0 -4944.1443 17950.427 Loop time of 0.26021 on 1 procs for 30 steps with 864 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 = -4887.36897655196 -4944.13958388562 -4944.14432950302 Force two-norm initial, final = 94.337418 0.21616245 Force max component initial, final = 13.921846 0.015575095 Final line search alpha, max atom move = 1 0.015575095 Iterations, force evaluations = 30 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25792 | 0.25792 | 0.25792 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014531 | 0.0014531 | 0.0014531 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008405 | | | 0.32 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6506 ave 6506 max 6506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86976 ave 86976 max 86976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86976 Ave neighs/atom = 100.66667 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) = 7.276 | 7.276 | 7.276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -4944.1443 0 -4944.1443 17950.427 11852.356 38 0 -4944.9186 0 -4944.9186 -189.78084 11935.349 Loop time of 0.0466521 on 1 procs for 8 steps with 864 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4944.14432950302 -4944.9181847959 -4944.91857389772 Force two-norm initial, final = 253.25087 3.0055686 Force max component initial, final = 218.67961 2.1456119 Final line search alpha, max atom move = 0.0002097451 0.00045003157 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045496 | 0.045496 | 0.045496 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022281 | 0.00022281 | 0.00022281 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009333 | | | 2.00 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6455 ave 6455 max 6455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86992 ave 86992 max 86992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86992 Ave neighs/atom = 100.68519 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 18 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) = 6.906 | 6.906 | 6.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4944.9186 0 -4944.9186 -189.78084 Loop time of 4.4e-07 on 1 procs for 0 steps with 864 atoms 227.3% 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 | | 4.4e-07 | | |100.00 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6404 ave 6404 max 6404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86664 ave 86664 max 86664 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 = 86664 Ave neighs/atom = 100.30556 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) = 6.906 | 6.906 | 6.906 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 -4944.9186 -4944.9186 27.915951 79.546994 5.3747578 -189.78084 -189.78084 -269.82697 -11.453086 -288.06246 2.5577745 538.25445 Loop time of 4.7e-07 on 1 procs for 0 steps with 864 atoms 212.8% 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 | | 4.7e-07 | | |100.00 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6404 ave 6404 max 6404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86664 ave 86664 max 86664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173328 ave 173328 max 173328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173328 Ave neighs/atom = 200.61111 Neighbor list builds = 0 Dangerous builds = 0 864 -4944.91857389772 eV 2.55777452461767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00