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 -48.66374 0) to (34.41046 48.66374 5.374011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8749567 6.5280627 5.374011 Created 656 atoms using lattice units in orthogonal box = (0 -48.66374 0) to (34.41046 48.66374 5.374011) create_atoms CPU = 0.001 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8749567 6.5280627 5.374011 Created 660 atoms using lattice units in orthogonal box = (0 -48.66374 0) to (34.41046 48.66374 5.374011) create_atoms CPU = 0.001 seconds 660 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 21 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 = 1312 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 21 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) = 7.854 | 7.854 | 7.854 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6701.2868 0 -6701.2868 143719.25 69 0 -7518.6594 0 -7518.6594 10148.342 Loop time of 1.32192 on 1 procs for 69 steps with 1312 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6701.28684471584 -7518.65277212747 -7518.65941916677 Force two-norm initial, final = 965.75482 0.3752917 Force max component initial, final = 199.85706 0.066652917 Final line search alpha, max atom move = 1 0.066652917 Iterations, force evaluations = 69 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3112 | 1.3112 | 1.3112 | 0.0 | 99.19 Neigh | 0.0036712 | 0.0036712 | 0.0036712 | 0.0 | 0.28 Comm | 0.0043423 | 0.0043423 | 0.0043423 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002719 | | | 0.21 Nlocal: 1312 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160948 ave 160948 max 160948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160948 Ave neighs/atom = 122.67378 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.854 | 7.854 | 7.854 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -7518.6594 0 -7518.6594 10148.342 17998.011 75 0 -7519.2069 0 -7519.2069 -22.402575 18066.527 Loop time of 0.089002 on 1 procs for 6 steps with 1312 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7518.65941916677 -7519.20661859918 -7519.20685554843 Force two-norm initial, final = 258.70364 1.2862477 Force max component initial, final = 250.36427 0.93605653 Final line search alpha, max atom move = 0.00020156267 0.00018867406 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087708 | 0.087708 | 0.087708 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027365 | 0.00027365 | 0.00027365 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001021 | | | 1.15 Nlocal: 1312 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8947 ave 8947 max 8947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161640 ave 161640 max 161640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161640 Ave neighs/atom = 123.20122 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 21 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) = 7.481 | 7.481 | 7.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7519.2069 0 -7519.2069 -22.402575 Loop time of 3.71e-07 on 1 procs for 0 steps with 1312 atoms 269.5% 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 | | 3.71e-07 | | |100.00 Nlocal: 1312 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8947 ave 8947 max 8947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 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 = 161436 Ave neighs/atom = 123.04573 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) = 7.481 | 7.481 | 7.481 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 -7519.2069 -7519.2069 34.397858 97.768466 5.3721048 -22.402575 -22.402575 -82.981002 -29.236105 45.00938 2.5236754 676.52333 Loop time of 5.41e-07 on 1 procs for 0 steps with 1312 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1312 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8947 ave 8947 max 8947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322872 ave 322872 max 322872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322872 Ave neighs/atom = 246.09146 Neighbor list builds = 0 Dangerous builds = 0 1312 -7519.20685554843 eV 2.52367543310967 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01