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_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.7999997 3.7999997 3.7999997 Created orthogonal box = (0 -71.69825 0) to (35.849125 71.69825 3.7999997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2363891 5.2363891 3.7999997 Created 712 atoms using lattice units in orthogonal box = (0 -71.69825 0) to (35.849125 71.69825 3.7999997) create_atoms CPU = 0.000 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2363891 5.2363891 3.7999997 Created 714 atoms using lattice units in orthogonal box = (0 -71.69825 0) to (35.849125 71.69825 3.7999997) create_atoms CPU = 0.000 seconds 714 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 8 31 1 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 = 1424 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_066295357485_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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 8 31 1 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) = 7.92 | 7.92 | 7.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7011.2416 0 -7011.2416 116753.08 105 0 -8161.3062 0 -8161.3062 12820.014 Loop time of 2.18104 on 1 procs for 105 steps with 1424 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 = -7011.24160087158 -8161.29829987369 -8161.30617500784 Force two-norm initial, final = 1346.7617 0.42883754 Force max component initial, final = 311.5441 0.076019563 Final line search alpha, max atom move = 0.98456414 0.074846135 Iterations, force evaluations = 105 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1586 | 2.1586 | 2.1586 | 0.0 | 98.97 Neigh | 0.0080105 | 0.0080105 | 0.0080105 | 0.0 | 0.37 Comm | 0.0097323 | 0.0097323 | 0.0097323 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004739 | | | 0.22 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13246 ave 13246 max 13246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175436 ave 175436 max 175436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175436 Ave neighs/atom = 123.19944 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.92 | 7.92 | 7.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -8161.3062 0 -8161.3062 12820.014 19534.427 111 0 -8162.1171 0 -8162.1171 278.78711 19626.374 Loop time of 0.0862464 on 1 procs for 6 steps with 1424 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 = -8161.30617500784 -8162.11268933026 -8162.11709867591 Force two-norm initial, final = 331.8826 7.0598493 Force max component initial, final = 307.8996 6.0981687 Final line search alpha, max atom move = 8.0061475e-05 0.00048822839 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084662 | 0.084662 | 0.084662 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003594 | 0.0003594 | 0.0003594 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001225 | | | 1.42 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13246 ave 13246 max 13246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175492 ave 175492 max 175492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175492 Ave neighs/atom = 123.23876 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 8 31 1 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) = 7.551 | 7.551 | 7.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8162.1171 0 -8162.1171 278.78711 Loop time of 5.51e-07 on 1 procs for 0 steps with 1424 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13246 ave 13246 max 13246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175206 ave 175206 max 175206 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 = 175206 Ave neighs/atom = 123.03792 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) = 7.551 | 7.551 | 7.551 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 -8162.1171 -8162.1171 35.821796 144.15968 3.8005714 278.78711 278.78711 497.4375 278.37594 60.547889 2.4401779 528.76473 Loop time of 4.51e-07 on 1 procs for 0 steps with 1424 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13246 ave 13246 max 13246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175206 ave 175206 max 175206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350412 ave 350412 max 350412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350412 Ave neighs/atom = 246.07584 Neighbor list builds = 0 Dangerous builds = 0 1424 -8162.11709867591 eV 2.44017791369485 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02