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 -49.253625 0) to (28.436594 49.253625 6.5817925) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0935558 5.8635268 6.5817925 Created 672 atoms using lattice units in orthogonal box = (0 -49.253625 0) to (28.436594 49.253625 6.5817925) create_atoms CPU = 0.001 seconds 672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0935558 5.8635268 6.5817925 Created 676 atoms using lattice units in orthogonal box = (0 -49.253625 0) to (28.436594 49.253625 6.5817925) create_atoms CPU = 0.001 seconds 676 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 = 7 22 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 4 atoms, new total = 1344 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 = 7 22 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) = 7.903 | 7.903 | 7.903 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6452.4778 0 -6452.4778 161628.58 49 0 -7690.619 0 -7690.619 21233.937 Loop time of 0.905815 on 1 procs for 49 steps with 1344 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 = -6452.47781185632 -7690.61311925103 -7690.61901300672 Force two-norm initial, final = 1326.0951 0.36802495 Force max component initial, final = 230.96029 0.046451507 Final line search alpha, max atom move = 1 0.046451507 Iterations, force evaluations = 49 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89673 | 0.89673 | 0.89673 | 0.0 | 99.00 Neigh | 0.0037648 | 0.0037648 | 0.0037648 | 0.0 | 0.42 Comm | 0.0031872 | 0.0031872 | 0.0031872 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002135 | | | 0.24 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165204 ave 165204 max 165204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165204 Ave neighs/atom = 122.91964 Neighbor list builds = 1 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.903 | 7.903 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -7690.619 0 -7690.619 21233.937 18436.987 59 0 -7692.633 0 -7692.633 -36.310873 18584.553 Loop time of 0.133668 on 1 procs for 10 steps with 1344 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 = -7690.61901300672 -7692.63287635315 -7692.63299249698 Force two-norm initial, final = 515.77602 1.5537973 Force max component initial, final = 482.58294 0.84064859 Final line search alpha, max atom move = 0.00032793836 0.00027568092 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13168 | 0.13168 | 0.13168 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040473 | 0.00040473 | 0.00040473 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001585 | | | 1.19 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9220 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165236 ave 165236 max 165236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165236 Ave neighs/atom = 122.94345 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 = 7 22 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) = 7.534 | 7.534 | 7.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7692.633 0 -7692.633 -36.310873 Loop time of 5.71e-07 on 1 procs for 0 steps with 1344 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9220 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164848 ave 164848 max 164848 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 = 164848 Ave neighs/atom = 122.65476 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) = 7.534 | 7.534 | 7.534 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 -7692.633 -7692.633 28.437489 99.353082 6.5777826 -36.310873 -36.310873 -72.474697 -51.778306 15.320386 2.5052204 808.19514 Loop time of 4.91e-07 on 1 procs for 0 steps with 1344 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9220 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164848 ave 164848 max 164848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329696 ave 329696 max 329696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329696 Ave neighs/atom = 245.30952 Neighbor list builds = 0 Dangerous builds = 0 1344 -7692.63299249698 eV 2.50522038874954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01