LAMMPS (30 Jul 2021) 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 30 Jul 2021 # Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998 Created orthogonal box = (0.0000000 -57.258219 0.0000000) to (20.243837 57.258219 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5210466 6.0728414 4.9836883 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -57.258219 0.0000000) to (20.243837 57.258219 4.9836883) create_atoms CPU = 0.002 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5210466 6.0728414 4.9836883 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.258219 0.0000000) to (20.243837 57.258219 4.9836883) create_atoms CPU = 0.001 seconds 530 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 = 5 26 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 2 atoms, new total = 1056 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:189) 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 = 5 26 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) = 7.806 | 7.806 | 7.806 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4301.8345 0 -4301.8345 91472.466 76 0 -4678.8302 0 -4678.8302 4614.6074 Loop time of 3.0982 on 1 procs for 76 steps with 1056 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4301.83449067422 -4678.82594930057 -4678.83015251903 Force two-norm initial, final = 792.71472 0.22319961 Force max component initial, final = 248.54929 0.034009310 Final line search alpha, max atom move = 1.0000000 0.034009310 Iterations, force evaluations = 76 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0659 | 3.0659 | 3.0659 | 0.0 | 98.96 Neigh | 0.0075307 | 0.0075307 | 0.0075307 | 0.0 | 0.24 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009717 | | | 0.31 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9186.00 ave 9186 max 9186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131958.0 ave 131958 max 131958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131958 Ave neighs/atom = 124.96023 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.806 | 7.806 | 7.806 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -4678.8302 0 -4678.8302 4614.6074 11553.446 81 0 -4678.9853 0 -4678.9853 -64.25373 11582.443 Loop time of 0.207157 on 1 procs for 5 steps with 1056 atoms 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4678.83015251903 -4678.9851111146 -4678.98529184272 Force two-norm initial, final = 85.847785 1.3223772 Force max component initial, final = 84.636709 0.95827746 Final line search alpha, max atom move = 0.00034742218 0.00033292684 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20359 | 0.20359 | 0.20359 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061038 | 0.00061038 | 0.00061038 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002954 | | | 1.43 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9186.00 ave 9186 max 9186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131848.0 ave 131848 max 131848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131848 Ave neighs/atom = 124.85606 Neighbor list builds = 0 Dangerous builds = 0 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 = 5 26 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) = 7.438 | 7.438 | 7.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4678.9853 0 -4678.9853 -64.25373 Loop time of 2.325e-06 on 1 procs for 0 steps with 1056 atoms 172.0% 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 | | 2.325e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9186.00 ave 9186 max 9186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131646.0 ave 131646 max 131646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131646 Ave neighs/atom = 124.66477 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.438 | 7.438 | 7.438 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 -4678.9853 -4678.9853 20.219423 114.94071 4.9837649 -64.25373 -64.25373 -132.39677 -109.5919 49.227477 2.3087724 347.73287 Loop time of 3.078e-06 on 1 procs for 0 steps with 1056 atoms 292.4% 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 | | 3.078e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9186.00 ave 9186 max 9186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131646.0 ave 131646 max 131646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263292.0 ave 263292 max 263292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263292 Ave neighs/atom = 249.32955 Neighbor list builds = 0 Dangerous builds = 0 1056 -4678.98529184272 eV 2.30877244904803 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03