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 -81.803747 0) to (47.229416 81.803747 7.0667674) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3442499 6.5117411 7.0667674 Created 1608 atoms using lattice units in orthogonal box = (0 -81.803747 0) to (47.229416 81.803747 7.0667674) create_atoms CPU = 0.002 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3442499 6.5117411 7.0667674 Created 1610 atoms using lattice units in orthogonal box = (0 -81.803747 0) to (47.229416 81.803747 7.0667674) create_atoms CPU = 0.001 seconds 1610 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 = 11 35 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 = 3214 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 = 11 35 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) = 15.64 | 15.64 | 15.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10437.177 0 -10437.177 75874.034 85 0 -12219.841 0 -12219.841 3879.6719 Loop time of 2.31209 on 1 procs for 85 steps with 3214 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10437.1770570465 -12219.8295006747 -12219.8408068131 Force two-norm initial, final = 1585.0548 0.33147821 Force max component initial, final = 399.43422 0.065257227 Final line search alpha, max atom move = 0.53536 0.034936109 Iterations, force evaluations = 85 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2668 | 2.2668 | 2.2668 | 0.0 | 98.04 Neigh | 0.029451 | 0.029451 | 0.029451 | 0.0 | 1.27 Comm | 0.0083959 | 0.0083959 | 0.0083959 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007443 | | | 0.32 Nlocal: 3214 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13624 ave 13624 max 13624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320358 ave 320358 max 320358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320358 Ave neighs/atom = 99.675793 Neighbor list builds = 4 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.64 | 15.64 | 15.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -12219.841 0 -12219.841 3879.6719 54605.522 90 0 -12220.147 0 -12220.147 -60.867059 54723.626 Loop time of 0.149876 on 1 procs for 5 steps with 3214 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 = -12219.8408068131 -12220.1465960085 -12220.1469557945 Force two-norm initial, final = 249.64993 3.6892265 Force max component initial, final = 205.1388 2.5967734 Final line search alpha, max atom move = 0.00030433467 0.00079028818 Iterations, force evaluations = 5 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14762 | 0.14762 | 0.14762 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044245 | 0.00044245 | 0.00044245 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001811 | | | 1.21 Nlocal: 3214 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13709 ave 13709 max 13709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320472 ave 320472 max 320472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320472 Ave neighs/atom = 99.711263 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 = 11 36 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) = 14.53 | 14.53 | 14.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12220.147 0 -12220.147 -60.867059 Loop time of 5.91e-07 on 1 procs for 0 steps with 3214 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 3214 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13755 ave 13755 max 13755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320336 ave 320336 max 320336 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 = 320336 Ave neighs/atom = 99.668948 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) = 14.53 | 14.53 | 14.53 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 -12220.147 -12220.147 47.24131 164.14785 7.0569615 -60.867059 -60.867059 -76.046443 -46.499321 -60.055413 2.6218623 1455.1867 Loop time of 5.71e-07 on 1 procs for 0 steps with 3214 atoms 525.4% 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 | | 5.71e-07 | | |100.00 Nlocal: 3214 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13755 ave 13755 max 13755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320336 ave 320336 max 320336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 640672 ave 640672 max 640672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640672 Ave neighs/atom = 199.3379 Neighbor list builds = 0 Dangerous builds = 0 3214 -12220.1469557945 eV 2.62186225350885 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02