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 = 4.0800001 4.0800001 4.0800001 Created orthogonal box = (0 -50.466814 0) to (23.790284 50.466814 5.7699915) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9971424 6.9268176 5.7699915 Created 408 atoms using lattice units in orthogonal box = (0 -50.466814 0) to (23.790284 50.466814 5.7699915) create_atoms CPU = 0.001 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9971424 6.9268176 5.7699915 Created 412 atoms using lattice units in orthogonal box = (0 -50.466814 0) to (23.790284 50.466814 5.7699915) create_atoms CPU = 0.000 seconds 412 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 = 6 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 = 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 = 6 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) = 7.268 | 7.268 | 7.268 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1838.9692 0 -1838.9692 163621.53 43 0 -3101.6522 0 -3101.6522 5702.1991 Loop time of 0.29185 on 1 procs for 43 steps with 816 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 = -1838.96915381457 -3101.64936967984 -3101.65215195235 Force two-norm initial, final = 1387.316 0.14180189 Force max component initial, final = 288.77437 0.01680449 Final line search alpha, max atom move = 1 0.01680449 Iterations, force evaluations = 43 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28559 | 0.28559 | 0.28559 | 0.0 | 97.86 Neigh | 0.0036523 | 0.0036523 | 0.0036523 | 0.0 | 1.25 Comm | 0.0016443 | 0.0016443 | 0.0016443 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009586 | | | 0.33 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6474 ave 6474 max 6474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81352 ave 81352 max 81352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81352 Ave neighs/atom = 99.696078 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.27 | 7.27 | 7.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -3101.6522 0 -3101.6522 5702.1991 13855.133 48 0 -3101.7747 0 -3101.7747 -4.672244 13898.909 Loop time of 0.0339549 on 1 procs for 5 steps with 816 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 = -3101.65215195235 -3101.77423897584 -3101.77467946537 Force two-norm initial, final = 89.038318 0.46187481 Force max component initial, final = 68.772271 0.30140563 Final line search alpha, max atom move = 0.00014814907 4.4652962e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033168 | 0.033168 | 0.033168 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017391 | 0.00017391 | 0.00017391 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006133 | | | 1.81 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6474 ave 6474 max 6474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81392 ave 81392 max 81392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81392 Ave neighs/atom = 99.745098 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 = 6 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) = 6.901 | 6.901 | 6.901 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3101.7747 0 -3101.7747 -4.672244 Loop time of 6.51e-07 on 1 procs for 0 steps with 816 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6474 ave 6474 max 6474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81296 ave 81296 max 81296 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 = 81296 Ave neighs/atom = 99.627451 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) = 6.901 | 6.901 | 6.901 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 -3101.7747 -3101.7747 23.805543 101.31497 5.7627393 -4.672244 -4.672244 34.766381 -22.106163 -26.67695 2.7573449 699.01936 Loop time of 4.81e-07 on 1 procs for 0 steps with 816 atoms 415.8% 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 | | 4.81e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6474 ave 6474 max 6474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81296 ave 81296 max 81296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162592 ave 162592 max 162592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162592 Ave neighs/atom = 199.2549 Neighbor list builds = 0 Dangerous builds = 0 816 -3101.77467946537 eV 2.75734487700423 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00