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 -47.0034 0) to (22.157615 47.0034 5.374011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5169456 6.451447 5.374011 Created 407 atoms using lattice units in orthogonal box = (0 -47.0034 0) to (22.157615 47.0034 5.374011) create_atoms CPU = 0.001 seconds 407 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5169456 6.451447 5.374011 Created 411 atoms using lattice units in orthogonal box = (0 -47.0034 0) to (22.157615 47.0034 5.374011) create_atoms CPU = 0.000 seconds 411 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 = 5 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 2 atoms, new total = 816 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 = 5 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) = 7.676 | 7.676 | 7.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3354.37 0 -3354.37 208658.24 55 0 -4675.2635 0 -4675.2635 10405.99 Loop time of 0.585559 on 1 procs for 55 steps with 816 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 = -3354.36995453607 -4675.25908127549 -4675.26353886692 Force two-norm initial, final = 1454.1972 0.32021378 Force max component initial, final = 303.42047 0.056088208 Final line search alpha, max atom move = 1 0.056088208 Iterations, force evaluations = 55 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5771 | 0.5771 | 0.5771 | 0.0 | 98.56 Neigh | 0.0047269 | 0.0047269 | 0.0047269 | 0.0 | 0.81 Comm | 0.002438 | 0.002438 | 0.002438 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001293 | | | 0.22 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100627 ave 100627 max 100627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100627 Ave neighs/atom = 123.3174 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.676 | 7.676 | 7.676 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -4675.2635 0 -4675.2635 10405.99 11193.885 60 0 -4675.5757 0 -4675.5757 306.29101 11236.379 Loop time of 0.0433371 on 1 procs for 5 steps with 816 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 = -4675.26353886692 -4675.57366842737 -4675.57573748736 Force two-norm initial, final = 157.06953 4.0721974 Force max component initial, final = 148.76461 3.3820513 Final line search alpha, max atom move = 0.00014207533 0.00048050605 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042611 | 0.042611 | 0.042611 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016214 | 0.00016214 | 0.00016214 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005635 | | | 1.30 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6845 ave 6845 max 6845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100826 ave 100826 max 100826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100826 Ave neighs/atom = 123.56127 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 = 5 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) = 7.304 | 7.304 | 7.304 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4675.5757 0 -4675.5757 306.29101 Loop time of 5.81e-07 on 1 procs for 0 steps with 816 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6845 ave 6845 max 6845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100647 ave 100647 max 100647 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 = 100647 Ave neighs/atom = 123.34191 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) = 7.304 | 7.304 | 7.304 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 -4675.5757 -4675.5757 22.148787 94.401531 5.3739965 306.29101 306.29101 262.58138 484.26596 172.02569 2.5702787 611.042 Loop time of 5.11e-07 on 1 procs for 0 steps with 816 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6845 ave 6845 max 6845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100647 ave 100647 max 100647 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201294 ave 201294 max 201294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201294 Ave neighs/atom = 246.68382 Neighbor list builds = 0 Dangerous builds = 0 816 -4675.57573748736 eV 2.57027865559297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00