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 -58.274057 0) to (41.205981 58.274057 5.7699915) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4636833 5.1418286 5.7699915 Created 815 atoms using lattice units in orthogonal box = (0 -58.274057 0) to (41.205981 58.274057 5.7699915) create_atoms CPU = 0.001 seconds 815 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4636833 5.1418286 5.7699915 Created 823 atoms using lattice units in orthogonal box = (0 -58.274057 0) to (41.205981 58.274057 5.7699915) create_atoms CPU = 0.001 seconds 823 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 25 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 6 atoms, new total = 1632 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 25 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) = 7.943 | 7.943 | 7.943 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3837.5485 0 -3837.5485 138198.95 83 0 -6202.8914 0 -6202.8914 5714.9226 Loop time of 1.33803 on 1 procs for 83 steps with 1632 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 = -3837.54850998756 -6202.88596711313 -6202.89142499687 Force two-norm initial, final = 1925.9942 0.19513422 Force max component initial, final = 322.19502 0.022459036 Final line search alpha, max atom move = 1 0.022459036 Iterations, force evaluations = 83 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 98.65 Neigh | 0.0079582 | 0.0079582 | 0.0079582 | 0.0 | 0.59 Comm | 0.00599 | 0.00599 | 0.00599 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004083 | | | 0.31 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10098 ave 10098 max 10098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162544 ave 162544 max 162544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162544 Ave neighs/atom = 99.598039 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.943 | 7.943 | 7.943 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -6202.8914 0 -6202.8914 5714.9226 27710.265 91 0 -6203.3019 0 -6203.3019 223.13101 27793.096 Loop time of 0.0860256 on 1 procs for 8 steps with 1632 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 = -6202.89142499687 -6203.3000252772 -6203.30185076157 Force two-norm initial, final = 182.163 10.512199 Force max component initial, final = 149.30778 10.471796 Final line search alpha, max atom move = 9.5872788e-05 0.0010039603 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084326 | 0.084326 | 0.084326 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034399 | 0.00034399 | 0.00034399 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001356 | | | 1.58 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10080 ave 10080 max 10080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162498 ave 162498 max 162498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162498 Ave neighs/atom = 99.569853 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 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) = 7.575 | 7.575 | 7.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6203.3019 0 -6203.3019 223.13101 Loop time of 6.72e-07 on 1 procs for 0 steps with 1632 atoms 148.8% 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 | | 6.72e-07 | | |100.00 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10096 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162337 ave 162337 max 162337 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 = 162337 Ave neighs/atom = 99.471201 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) = 7.575 | 7.575 | 7.575 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 -6203.3019 -6203.3019 41.109797 117.36619 5.7603463 223.13101 223.13101 36.355831 607.90032 25.136889 2.718425 1557.9463 Loop time of 4.91e-07 on 1 procs for 0 steps with 1632 atoms 407.3% 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 | | 4.91e-07 | | |100.00 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10096 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162337 ave 162337 max 162337 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324674 ave 324674 max 324674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324674 Ave neighs/atom = 198.9424 Neighbor list builds = 0 Dangerous builds = 0 1632 -6203.30185076157 eV 2.71842497036878 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01