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 -38.752553 0) to (33.560695 38.752553 6.5817939) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0237146 5.9619313 6.5817939 Created 624 atoms using lattice units in orthogonal box = (0 -38.752553 0) to (33.560695 38.752553 6.5817939) create_atoms CPU = 0.001 seconds 624 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0237146 5.9619313 6.5817939 Created 630 atoms using lattice units in orthogonal box = (0 -38.752553 0) to (33.560695 38.752553 6.5817939) create_atoms CPU = 0.000 seconds 630 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 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 0 atoms, new total = 1254 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 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) = 7.808 | 7.808 | 7.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5498.2157 0 -5498.2157 274461.67 144 0 -7163.2437 0 -7163.2437 32196.242 Loop time of 1.79929 on 1 procs for 144 steps with 1254 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 = -5498.21571863305 -7163.23682389629 -7163.24374153563 Force two-norm initial, final = 2134.1923 0.31226736 Force max component initial, final = 417.20784 0.076421572 Final line search alpha, max atom move = 1 0.076421572 Iterations, force evaluations = 144 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7734 | 1.7734 | 1.7734 | 0.0 | 98.56 Neigh | 0.0128 | 0.0128 | 0.0128 | 0.0 | 0.71 Comm | 0.0078881 | 0.0078881 | 0.0078881 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005164 | | | 0.29 Nlocal: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128782 ave 128782 max 128782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128782 Ave neighs/atom = 102.69697 Neighbor list builds = 4 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.808 | 7.808 | 7.808 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144 0 -7163.2437 0 -7163.2437 32196.242 17120.07 158 0 -7167.3753 0 -7167.3753 -86.79457 17330.687 Loop time of 0.118635 on 1 procs for 14 steps with 1254 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 = -7163.24374153563 -7167.37518668314 -7167.37530076274 Force two-norm initial, final = 714.69776 2.2765069 Force max component initial, final = 657.83939 1.0533279 Final line search alpha, max atom move = 0.00040836808 0.00043014549 Iterations, force evaluations = 14 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11332 | 0.11332 | 0.11332 | 0.0 | 95.52 Neigh | 0.0030129 | 0.0030129 | 0.0030129 | 0.0 | 2.54 Comm | 0.00051017 | 0.00051017 | 0.00051017 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001789 | | | 1.51 Nlocal: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7328 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125632 ave 125632 max 125632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125632 Ave neighs/atom = 100.18501 Neighbor list builds = 1 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 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) = 7.44 | 7.44 | 7.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7167.3753 0 -7167.3753 -86.79457 Loop time of 6.62e-07 on 1 procs for 0 steps with 1254 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7328 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 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 = 125622 Ave neighs/atom = 100.17703 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) = 7.44 | 7.44 | 7.44 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 -7167.3753 -7167.3753 33.587009 78.492206 6.5738218 -86.79457 -86.79457 -97.453745 -97.43812 -65.491845 2.4277758 948.57033 Loop time of 5.2e-07 on 1 procs for 0 steps with 1254 atoms 384.6% 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 | | 5.2e-07 | | |100.00 Nlocal: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7328 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251244 ave 251244 max 251244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251244 Ave neighs/atom = 200.35407 Neighbor list builds = 0 Dangerous builds = 0 1254 -7167.37530076274 eV 2.42777582226658 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02