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 -54.127318 0) to (33.146077 54.127318 9.9939184) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0265595 6.1508316 6.6626122 Created 1047 atoms using lattice units in orthogonal box = (0 -54.127318 0) to (33.146077 54.127318 9.9939184) create_atoms CPU = 0.001 seconds 1047 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0265595 6.1508316 6.6626122 Created 1071 atoms using lattice units in orthogonal box = (0 -54.127318 0) to (33.146077 54.127318 9.9939184) create_atoms CPU = 0.001 seconds 1071 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 24 3 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 7 atoms, new total = 2111 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 24 3 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) = 8.493 | 8.493 | 8.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7841.6546 0 -7841.6546 44276.795 42 0 -8032.931 0 -8032.931 2314.4333 Loop time of 0.866559 on 1 procs for 42 steps with 2111 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 = -7841.65461802929 -8032.92357300313 -8032.93098429565 Force two-norm initial, final = 237.90405 0.20164776 Force max component initial, final = 26.025669 0.04228986 Final line search alpha, max atom move = 1 0.04228986 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86189 | 0.86189 | 0.86189 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024031 | 0.0024031 | 0.0024031 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002261 | | | 0.26 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211044 ave 211044 max 211044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211044 Ave neighs/atom = 99.973472 Neighbor list builds = 0 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.496 | 8.496 | 8.496 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -8032.931 0 -8032.931 2314.4333 35860.343 48 0 -8033.163 0 -8033.163 -59.212974 35906.117 Loop time of 0.097528 on 1 procs for 6 steps with 2111 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 = -8032.93098429565 -8033.16249874514 -8033.16300601658 Force two-norm initial, final = 117.18264 4.6933164 Force max component initial, final = 112.75405 3.792289 Final line search alpha, max atom move = 0.00011526181 0.00043710611 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095947 | 0.095947 | 0.095947 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002834 | 0.0002834 | 0.0002834 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001298 | | | 1.33 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210911 ave 210911 max 210911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210911 Ave neighs/atom = 99.910469 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 24 3 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) = 8.128 | 8.128 | 8.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8033.163 0 -8033.163 -59.212974 Loop time of 7.42e-07 on 1 procs for 0 steps with 2111 atoms 134.8% 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 | | 7.42e-07 | | |100.00 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210560 ave 210560 max 210560 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 = 210560 Ave neighs/atom = 99.744197 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) = 8.128 | 8.128 | 8.128 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 -8033.163 -8033.163 33.07281 108.74075 9.9840101 -59.212974 -59.212974 -168.84271 81.97471 -90.770922 2.6925558 866.05438 Loop time of 7.61e-07 on 1 procs for 0 steps with 2111 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210560 ave 210560 max 210560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 421120 ave 421120 max 421120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421120 Ave neighs/atom = 199.48839 Neighbor list builds = 0 Dangerous builds = 0 2111 -8033.16300601658 eV 2.69255577428879 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01