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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893 Created orthogonal box = (0 -65.352523 0) to (40.020084 65.352523 10.165111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4548522 6.3244377 6.7767409 Created 1486 atoms using lattice units in orthogonal box = (0 -65.352523 0) to (40.020084 65.352523 10.165111) create_atoms CPU = 0.001 seconds 1486 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4548522 6.3244377 6.7767409 Created 1492 atoms using lattice units in orthogonal box = (0 -65.352523 0) to (40.020084 65.352523 10.165111) 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 10 32 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 14 atoms, new total = 2964 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_113843830602_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 = 10 32 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) = 8.552 | 8.552 | 8.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10771.067 0 -10771.067 31729.923 103 0 -11426.377 0 -11426.377 -561.12748 Loop time of 1.82847 on 1 procs for 103 steps with 2964 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 = -10771.0668235482 -11426.3668501888 -11426.377125482 Force two-norm initial, final = 592.1442 0.29807402 Force max component initial, final = 94.347439 0.032266813 Final line search alpha, max atom move = 1 0.032266813 Iterations, force evaluations = 103 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8025 | 1.8025 | 1.8025 | 0.0 | 98.58 Neigh | 0.01081 | 0.01081 | 0.01081 | 0.0 | 0.59 Comm | 0.0069236 | 0.0069236 | 0.0069236 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008202 | | | 0.45 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9278 ave 9278 max 9278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197795 ave 197795 max 197795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197795 Ave neighs/atom = 66.732456 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) = 8.553 | 8.553 | 8.553 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -11426.377 0 -11426.377 -561.12748 53171.938 104 0 -11426.381 0 -11426.381 186.08463 53145.542 Loop time of 0.0284262 on 1 procs for 1 steps with 2964 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 = -11426.377125482 -11426.377125482 -11426.3810059514 Force two-norm initial, final = 34.54197 15.633911 Force max component initial, final = 28.667468 11.50429 Final line search alpha, max atom move = 3.4882746e-05 0.00040130124 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027752 | 0.027752 | 0.027752 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026937 | 0.00026937 | 0.00026937 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004053 | | | 1.43 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197896 ave 197896 max 197896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197896 Ave neighs/atom = 66.766532 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 = 10 32 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) = 8.184 | 8.184 | 8.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11426.381 0 -11426.381 186.08463 Loop time of 5.31e-07 on 1 procs for 0 steps with 2964 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197897 ave 197897 max 197897 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 = 197897 Ave neighs/atom = 66.766869 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) = 8.184 | 8.184 | 8.184 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 -11426.381 -11426.381 40.015537 130.67175 10.163809 186.08463 186.08463 346.77997 -93.491318 304.96523 2.7278229 1500.7679 Loop time of 6.01e-07 on 1 procs for 0 steps with 2964 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197897 ave 197897 max 197897 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395794 ave 395794 max 395794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395794 Ave neighs/atom = 133.53374 Neighbor list builds = 0 Dangerous builds = 0 2964 -11426.3810059514 eV 2.72782285218872 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02