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 -75.236155 0) to (46.072547 75.236155 9.3080602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3281177 5.374011 6.2053735 Created 2352 atoms using lattice units in orthogonal box = (0 -75.236155 0) to (46.072547 75.236155 9.3080602) create_atoms CPU = 0.001 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3281177 5.374011 6.2053735 Created 2358 atoms using lattice units in orthogonal box = (0 -75.236155 0) to (46.072547 75.236155 9.3080602) create_atoms CPU = 0.001 seconds 2358 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 = 10 33 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 30 atoms, new total = 4680 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 = 10 33 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) = 17.02 | 17.02 | 17.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24926.445 0 -24926.445 67432.837 103 0 -26826.612 0 -26826.612 1588.0236 Loop time of 7.12969 on 1 procs for 103 steps with 4680 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -24926.4454808415 -26826.5895216641 -26826.6124008107 Force two-norm initial, final = 1613.7046 0.74671869 Force max component initial, final = 276.33862 0.12305077 Final line search alpha, max atom move = 1 0.12305077 Iterations, force evaluations = 103 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0762 | 7.0762 | 7.0762 | 0.0 | 99.25 Neigh | 0.028471 | 0.028471 | 0.028471 | 0.0 | 0.40 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01253 | | | 0.18 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573456 ave 573456 max 573456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573456 Ave neighs/atom = 122.53333 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.03 | 17.03 | 17.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -26826.612 0 -26826.612 1588.0236 64529.454 105 0 -26826.705 0 -26826.705 6.2837984 64568.319 Loop time of 0.175635 on 1 procs for 2 steps with 4680 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -26826.6124008107 -26826.6888852343 -26826.7046695792 Force two-norm initial, final = 176.91435 7.9407841 Force max component initial, final = 161.31287 6.1709481 Final line search alpha, max atom move = 1.3437223e-05 8.2920407e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17406 | 0.17406 | 0.17406 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001254 | | | 0.71 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18080 ave 18080 max 18080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575886 ave 575886 max 575886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575886 Ave neighs/atom = 123.05256 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 = 10 33 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) = 15.91 | 15.91 | 15.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26826.705 0 -26826.705 6.2837984 Loop time of 6.31e-07 on 1 procs for 0 steps with 4680 atoms 317.0% 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 | | 6.31e-07 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18086 ave 18086 max 18086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575748 ave 575748 max 575748 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 = 575748 Ave neighs/atom = 123.02308 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) = 15.91 | 15.91 | 15.91 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 -26826.705 -26826.705 46.080352 150.61774 9.3030973 6.2837984 6.2837984 -153.14976 77.085278 94.915882 2.4505041 2023.491 Loop time of 1.052e-06 on 1 procs for 0 steps with 4680 atoms 380.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18086 ave 18086 max 18086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575748 ave 575748 max 575748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.1515e+06 ave 1.1515e+06 max 1.1515e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1151496 Ave neighs/atom = 246.04615 Neighbor list builds = 0 Dangerous builds = 0 4680 -26826.7046695792 eV 2.45050410416333 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07