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 -61.7427 0) to (21.829341 61.7427 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9534566 6.5484681 5.3740122 Created 528 atoms using lattice units in orthogonal box = (0 -61.7427 0) to (21.829341 61.7427 5.3740122) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9534566 6.5484681 5.3740122 Created 530 atoms using lattice units in orthogonal box = (0 -61.7427 0) to (21.829341 61.7427 5.3740122) 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 28 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 6 atoms, new total = 1052 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 = 5 28 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) = 7.774 | 7.774 | 7.774 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5826.5097 0 -5826.5097 53636.378 114 0 -6033.8052 0 -6033.8052 -3167.4098 Loop time of 1.18858 on 1 procs for 114 steps with 1052 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 = -5826.50967125499 -6033.79998100824 -6033.80522280066 Force two-norm initial, final = 553.70363 0.26923306 Force max component initial, final = 193.95587 0.048115337 Final line search alpha, max atom move = 1 0.048115337 Iterations, force evaluations = 114 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1726 | 1.1726 | 1.1726 | 0.0 | 98.66 Neigh | 0.0053786 | 0.0053786 | 0.0053786 | 0.0 | 0.45 Comm | 0.0067614 | 0.0067614 | 0.0067614 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003831 | | | 0.32 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8233 ave 8233 max 8233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105750 ave 105750 max 105750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105750 Ave neighs/atom = 100.52281 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 : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.775 | 7.775 | 7.775 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114 0 -6033.8052 0 -6033.8052 -3167.4098 14486.213 116 0 -6033.8251 0 -6033.8251 -11.915088 14468.725 Loop time of 0.0275842 on 1 procs for 2 steps with 1052 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 = -6033.80522280066 -6033.82420828926 -6033.82505238503 Force two-norm initial, final = 51.03425 0.74876109 Force max component initial, final = 34.642437 0.50941878 Final line search alpha, max atom move = 0.00016063591 8.1830948e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02699 | 0.02699 | 0.02699 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013826 | 0.00013826 | 0.00013826 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000456 | | | 1.65 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105676 ave 105676 max 105676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105676 Ave neighs/atom = 100.45247 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 = 5 28 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) = 7.406 | 7.406 | 7.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6033.8251 0 -6033.8251 -11.915088 Loop time of 6.92e-07 on 1 procs for 0 steps with 1052 atoms 144.5% 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 | | 6.92e-07 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105702 ave 105702 max 105702 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 = 105702 Ave neighs/atom = 100.47719 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) = 7.406 | 7.406 | 7.406 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 -6033.8251 -6033.8251 21.815927 123.4211 5.3736225 -11.915088 -11.915088 -56.375201 46.118087 -25.48815 2.491712 405.88929 Loop time of 6.01e-07 on 1 procs for 0 steps with 1052 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105702 ave 105702 max 105702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211404 ave 211404 max 211404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211404 Ave neighs/atom = 200.95437 Neighbor list builds = 0 Dangerous builds = 0 1052 -6033.82505238503 eV 2.49171195085364 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01