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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1820496 4.1820496 4.1820496 Created orthogonal box = (0 -80.00732 0) to (46.192247 80.00732 7.2435224) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8152496 6.1207785 7.2435224 Created 1463 atoms using lattice units in orthogonal box = (0 -80.00732 0) to (46.192247 80.00732 7.2435224) create_atoms CPU = 0.001 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8152496 6.1207785 7.2435224 Created 1465 atoms using lattice units in orthogonal box = (0 -80.00732 0) to (46.192247 80.00732 7.2435224) create_atoms CPU = 0.001 seconds 1465 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 12 40 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 = 2924 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_985135773293_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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 12 40 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) = 8.344 | 8.344 | 8.344 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10919.155 0 -10919.155 19110.678 117 0 -11395.421 0 -11395.421 939.42771 Loop time of 1.96902 on 1 procs for 117 steps with 2924 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 = -10919.1548495401 -11395.4119791842 -11395.4212462458 Force two-norm initial, final = 417.97048 0.26687006 Force max component initial, final = 117.7523 0.063963569 Final line search alpha, max atom move = 0.94013845 0.06013461 Iterations, force evaluations = 117 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.92 | 1.92 | 1.92 | 0.0 | 97.51 Neigh | 0.029635 | 0.029635 | 0.029635 | 0.0 | 1.51 Comm | 0.010185 | 0.010185 | 0.010185 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009172 | | | 0.47 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11613 ave 11613 max 11613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194613 ave 194613 max 194613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194613 Ave neighs/atom = 66.557114 Neighbor list builds = 6 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 : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.344 | 8.344 | 8.344 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117 0 -11395.421 0 -11395.421 939.42771 53540.031 121 0 -11395.529 0 -11395.529 46.881686 53663.917 Loop time of 0.0565957 on 1 procs for 4 steps with 2924 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 = -11395.4212462458 -11395.5282988724 -11395.5292687796 Force two-norm initial, final = 71.796798 2.9535926 Force max component initial, final = 69.612594 2.3612314 Final line search alpha, max atom move = 0.00021464481 0.00050682606 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055311 | 0.055311 | 0.055311 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023944 | 0.00023944 | 0.00023944 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001046 | | | 1.85 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11613 ave 11613 max 11613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194629 ave 194629 max 194629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194629 Ave neighs/atom = 66.562585 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 12 40 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) = 7.975 | 7.975 | 7.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11395.529 0 -11395.529 46.881686 Loop time of 5.61e-07 on 1 procs for 0 steps with 2924 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11624 ave 11624 max 11624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194574 ave 194574 max 194574 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 = 194574 Ave neighs/atom = 66.543776 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) = 7.975 | 7.975 | 7.975 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 -11395.529 -11395.529 46.171331 160.52037 7.2406875 46.881686 46.881686 23.421042 70.719143 46.504875 2.7075601 1649.1638 Loop time of 4.41e-07 on 1 procs for 0 steps with 2924 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11624 ave 11624 max 11624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194574 ave 194574 max 194574 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389148 ave 389148 max 389148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389148 Ave neighs/atom = 133.08755 Neighbor list builds = 0 Dangerous builds = 0 2924 -11395.5292687796 eV 2.70756012380888 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02