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 -64.251906 0) to (39.346096 64.251906 9.9939184) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3461445 6.2179264 6.6626122 Created 1486 atoms using lattice units in orthogonal box = (0 -64.251906 0) to (39.346096 64.251906 9.9939184) create_atoms CPU = 0.001 seconds 1486 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3461445 6.2179264 6.6626122 Created 1492 atoms using lattice units in orthogonal box = (0 -64.251906 0) to (39.346096 64.251906 9.9939184) 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 = 9 28 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 2 atoms, new total = 2976 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 = 9 28 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) = 9.152 | 9.152 | 9.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7354.7304 0 -7354.7304 141981.52 76 0 -11314.74 0 -11314.74 4771.5031 Loop time of 2.13288 on 1 procs for 76 steps with 2976 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 = -7354.73041636576 -11314.7285063609 -11314.7397897397 Force two-norm initial, final = 2481.2798 0.31560732 Force max component initial, final = 370.76498 0.042620851 Final line search alpha, max atom move = 1 0.042620851 Iterations, force evaluations = 76 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1072 | 2.1072 | 2.1072 | 0.0 | 98.80 Neigh | 0.014023 | 0.014023 | 0.014023 | 0.0 | 0.66 Comm | 0.0058083 | 0.0058083 | 0.0058083 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005869 | | | 0.28 Nlocal: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11379 ave 11379 max 11379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296792 ave 296792 max 296792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296792 Ave neighs/atom = 99.728495 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.154 | 9.154 | 9.154 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -11314.74 0 -11314.74 4771.5031 50530.483 80 0 -11315.025 0 -11315.025 27.917381 50662.37 Loop time of 0.110908 on 1 procs for 4 steps with 2976 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 = -11314.7397897397 -11315.0239194878 -11315.0251980515 Force two-norm initial, final = 269.05364 2.7166568 Force max component initial, final = 181.57632 2.191736 Final line search alpha, max atom move = 7.9398288e-05 0.00017402009 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10941 | 0.10941 | 0.10941 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027967 | 0.00027967 | 0.00027967 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001215 | | | 1.10 Nlocal: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11652 ave 11652 max 11652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296948 ave 296948 max 296948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296948 Ave neighs/atom = 99.780914 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 = 9 28 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) = 8.786 | 8.786 | 8.786 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11315.025 0 -11315.025 27.917381 Loop time of 5.81e-07 on 1 procs for 0 steps with 2976 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: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11640 ave 11640 max 11640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296777 ave 296777 max 296777 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 = 296777 Ave neighs/atom = 99.723454 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) = 8.786 | 8.786 | 8.786 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 -11315.025 -11315.025 39.426959 128.74572 9.980664 27.917381 27.917381 -27.212261 69.443225 41.521179 2.6657388 1224.1312 Loop time of 9.41e-07 on 1 procs for 0 steps with 2976 atoms 212.5% 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 | | 9.41e-07 | | |100.00 Nlocal: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11640 ave 11640 max 11640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296777 ave 296777 max 296777 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593554 ave 593554 max 593554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593554 Ave neighs/atom = 199.44691 Neighbor list builds = 0 Dangerous builds = 0 2976 -11315.0251980515 eV 2.66573884285581 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02