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 -67.433523 0) to (33.716762 67.433523 4.1820496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6684747 4.6684747 4.1820496 Created 520 atoms using lattice units in orthogonal box = (0 -67.433523 0) to (33.716762 67.433523 4.1820496) create_atoms CPU = 0.000 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6684747 4.6684747 4.1820496 Created 522 atoms using lattice units in orthogonal box = (0 -67.433523 0) to (33.716762 67.433523 4.1820496) create_atoms CPU = 0.000 seconds 522 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 = 9 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 2 atoms, new total = 1040 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 = 9 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) = 7.295 | 7.295 | 7.295 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3670.4565 0 -3670.4565 33023.63 78 0 -4052.3197 0 -4052.3197 1235.7249 Loop time of 0.456124 on 1 procs for 78 steps with 1040 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 = -3670.45647268242 -4052.31567980063 -4052.31969678158 Force two-norm initial, final = 417.98585 0.17381185 Force max component initial, final = 116.12621 0.041708556 Final line search alpha, max atom move = 1 0.041708556 Iterations, force evaluations = 78 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44694 | 0.44694 | 0.44694 | 0.0 | 97.99 Neigh | 0.0030317 | 0.0030317 | 0.0030317 | 0.0 | 0.66 Comm | 0.0038924 | 0.0038924 | 0.0038924 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002256 | | | 0.49 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7625 ave 7625 max 7625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69362 ave 69362 max 69362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69362 Ave neighs/atom = 66.694231 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.295 | 7.295 | 7.295 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -4052.3197 0 -4052.3197 1235.7249 19016.951 82 0 -4052.3662 0 -4052.3662 80.350928 19074.936 Loop time of 0.0195043 on 1 procs for 4 steps with 1040 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 = -4052.31969678158 -4052.36333503738 -4052.36624654819 Force two-norm initial, final = 27.952807 1.6848568 Force max component initial, final = 23.781325 1.1228656 Final line search alpha, max atom move = 0.00031929914 0.00035853003 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0188 | 0.0188 | 0.0188 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015256 | 0.00015256 | 0.00015256 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005519 | | | 2.83 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7625 ave 7625 max 7625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69338 ave 69338 max 69338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69338 Ave neighs/atom = 66.671154 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 = 9 34 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) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4052.3662 0 -4052.3662 80.350928 Loop time of 4.41e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7625 ave 7625 max 7625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69294 ave 69294 max 69294 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 = 69294 Ave neighs/atom = 66.628846 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) = 6.927 | 6.927 | 6.927 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 -4052.3662 -4052.3662 33.677229 135.40231 4.183123 80.350928 80.350928 79.448458 94.68808 66.916248 2.6507528 403.21529 Loop time of 5.51e-07 on 1 procs for 0 steps with 1040 atoms 363.0% 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 | | 5.51e-07 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7625 ave 7625 max 7625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69294 ave 69294 max 69294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138588 ave 138588 max 138588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138588 Ave neighs/atom = 133.25769 Neighbor list builds = 0 Dangerous builds = 0 1040 -4052.36624654819 eV 2.65075280738198 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00