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 -48.275212 0) to (59.124818 48.275212 9.9939184) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7571221 6.206813 6.6626122 Created 1661 atoms using lattice units in orthogonal box = (0 -48.275212 0) to (59.124818 48.275212 9.9939184) create_atoms CPU = 0.001 seconds 1661 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7571221 6.206813 6.6626122 Created 1685 atoms using lattice units in orthogonal box = (0 -48.275212 0) to (59.124818 48.275212 9.9939184) create_atoms CPU = 0.001 seconds 1685 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 = 13 21 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 29 atoms, new total = 3317 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 = 13 21 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) = 9.248 | 9.248 | 9.248 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12305.535 0 -12305.535 24548.12 151 0 -12596.309 0 -12596.309 -15408.457 Loop time of 5.10316 on 1 procs for 151 steps with 3317 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12305.5352394097 -12596.2981880438 -12596.3090172974 Force two-norm initial, final = 323.53632 0.31596065 Force max component initial, final = 34.492754 0.09621792 Final line search alpha, max atom move = 0.66559608 0.06404227 Iterations, force evaluations = 151 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0253 | 5.0253 | 5.0253 | 0.0 | 98.48 Neigh | 0.052017 | 0.052017 | 0.052017 | 0.0 | 1.02 Comm | 0.012811 | 0.012811 | 0.012811 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01299 | | | 0.25 Nlocal: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11420 ave 11420 max 11420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328930 ave 328930 max 328930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328930 Ave neighs/atom = 99.164908 Neighbor list builds = 7 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.248 | 9.248 | 9.248 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -12596.309 0 -12596.309 -15408.457 57050.546 157 0 -12598.778 0 -12598.778 10.69786 56550.165 Loop time of 0.175414 on 1 procs for 6 steps with 3317 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12596.3090172974 -12598.7780968945 -12598.7782358554 Force two-norm initial, final = 951.34328 0.77899101 Force max component initial, final = 584.58126 0.42345194 Final line search alpha, max atom move = 0.00047265237 0.00020014556 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17313 | 0.17313 | 0.17313 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038394 | 0.00038394 | 0.00038394 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001896 | | | 1.08 Nlocal: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11424 ave 11424 max 11424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328928 ave 328928 max 328928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328928 Ave neighs/atom = 99.164305 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 = 13 21 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) = 8.877 | 8.877 | 8.877 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12598.778 0 -12598.778 10.69786 Loop time of 5.41e-07 on 1 procs for 0 steps with 3317 atoms 0.0% 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 | | 5.41e-07 | | |100.00 Nlocal: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11437 ave 11437 max 11437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 329586 ave 329586 max 329586 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 = 329586 Ave neighs/atom = 99.362677 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) = 8.877 | 8.877 | 8.877 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 -12598.778 -12598.778 58.995612 96.127976 9.9715889 10.69786 10.69786 10.637088 11.944727 9.5117664 2.6182979 2258.5881 Loop time of 5.01e-07 on 1 procs for 0 steps with 3317 atoms 399.2% 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 | | 5.01e-07 | | |100.00 Nlocal: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11437 ave 11437 max 11437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 329586 ave 329586 max 329586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 659172 ave 659172 max 659172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659172 Ave neighs/atom = 198.72535 Neighbor list builds = 0 Dangerous builds = 0 3317 -12598.7782358554 eV 2.61829785196691 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05