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 -59.842454 0) to (36.64587 59.842454 9.3080602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9106241 5.7912053 6.2053735 Created 1486 atoms using lattice units in orthogonal box = (0 -59.842454 0) to (36.64587 59.842454 9.3080602) create_atoms CPU = 0.001 seconds 1486 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9106241 5.7912053 6.2053735 Created 1492 atoms using lattice units in orthogonal box = (0 -59.842454 0) to (36.64587 59.842454 9.3080602) create_atoms CPU = 0.001 seconds 1492 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 26 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 0 atoms, new total = 2978 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 26 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) = 9.314 | 9.314 | 9.314 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14435.177 0 -14435.177 176777.71 67 0 -17067.353 0 -17067.353 11790.755 Loop time of 2.80253 on 1 procs for 67 steps with 2978 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 = -14435.1769389509 -17067.3365456297 -17067.3530370008 Force two-norm initial, final = 1788.226 0.62716368 Force max component initial, final = 283.86167 0.15670157 Final line search alpha, max atom move = 1 0.15670157 Iterations, force evaluations = 67 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.782 | 2.782 | 2.782 | 0.0 | 99.27 Neigh | 0.009116 | 0.009116 | 0.009116 | 0.0 | 0.33 Comm | 0.0057542 | 0.0057542 | 0.0057542 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005626 | | | 0.20 Nlocal: 2978 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12611 ave 12611 max 12611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367163 ave 367163 max 367163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367163 Ave neighs/atom = 123.29181 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.314 | 9.314 | 9.314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -17067.353 0 -17067.353 11790.755 40824.757 72 0 -17068.313 0 -17068.313 -7.7806659 41005.568 Loop time of 0.184602 on 1 procs for 5 steps with 2978 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 = -17067.3530370008 -17068.310318196 -17068.313476776 Force two-norm initial, final = 565.00961 2.2651169 Force max component initial, final = 464.40864 1.8357548 Final line search alpha, max atom move = 2.9085524e-05 5.3393891e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18267 | 0.18267 | 0.18267 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034983 | 0.00034983 | 0.00034983 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001584 | | | 0.86 Nlocal: 2978 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12616 ave 12616 max 12616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366966 ave 366966 max 366966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366966 Ave neighs/atom = 123.22565 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 26 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) = 8.945 | 8.945 | 8.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17068.313 0 -17068.313 -7.7806659 Loop time of 7.62e-07 on 1 procs for 0 steps with 2978 atoms 131.2% 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 | | 7.62e-07 | | |100.00 Nlocal: 2978 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12618 ave 12618 max 12618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366370 ave 366370 max 366370 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 = 366370 Ave neighs/atom = 123.02552 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) = 8.945 | 8.945 | 8.945 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 -17068.313 -17068.313 36.686477 120.11244 9.3056957 -7.7806659 -7.7806659 -71.806403 9.5229735 38.941432 2.4416421 1361.8915 Loop time of 7.61e-07 on 1 procs for 0 steps with 2978 atoms 394.2% 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: 2978 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12618 ave 12618 max 12618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366370 ave 366370 max 366370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732740 ave 732740 max 732740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732740 Ave neighs/atom = 246.05104 Neighbor list builds = 0 Dangerous builds = 0 2978 -17068.313476776 eV 2.44164213553577 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03