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 -60.891561 0) to (30.445781 60.891561 4.1820496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1700382 5.1700382 4.1820496 Created 424 atoms using lattice units in orthogonal box = (0 -60.891561 0) to (30.445781 60.891561 4.1820496) create_atoms CPU = 0.000 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1700382 5.1700382 4.1820496 Created 426 atoms using lattice units in orthogonal box = (0 -60.891561 0) to (30.445781 60.891561 4.1820496) create_atoms CPU = 0.000 seconds 426 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 = 8 30 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 0 atoms, new total = 850 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 = 8 30 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) = 7.207 | 7.207 | 7.207 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3149.8202 0 -3149.8202 29000.627 33 0 -3310.2851 0 -3310.2851 2069.3438 Loop time of 0.158246 on 1 procs for 33 steps with 850 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 = -3149.82023267723 -3310.28209086503 -3310.28511384519 Force two-norm initial, final = 180.83747 0.15686178 Force max component initial, final = 51.241487 0.026440699 Final line search alpha, max atom move = 1 0.026440699 Iterations, force evaluations = 33 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15601 | 0.15601 | 0.15601 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001009 | | | 0.64 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56760 ave 56760 max 56760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56760 Ave neighs/atom = 66.776471 Neighbor list builds = 0 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.207 | 7.207 | 7.207 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -3310.2851 0 -3310.2851 2069.3438 15506.129 44 0 -3310.5072 0 -3310.5072 4.3669905 15593.337 Loop time of 0.0375812 on 1 procs for 11 steps with 850 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 = -3310.28511384519 -3310.50649737635 -3310.50720273802 Force two-norm initial, final = 46.654703 0.57178652 Force max component initial, final = 45.330771 0.29644455 Final line search alpha, max atom move = 0.00074231063 0.00022005394 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034825 | 0.034825 | 0.034825 | 0.0 | 92.67 Neigh | 0.0014103 | 0.0014103 | 0.0014103 | 0.0 | 3.75 Comm | 0.00030969 | 0.00030969 | 0.00030969 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001036 | | | 2.76 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56420 ave 56420 max 56420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56420 Ave neighs/atom = 66.376471 Neighbor list builds = 1 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 = 8 31 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) = 6.838 | 6.838 | 6.838 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3310.5072 0 -3310.5072 4.3669905 Loop time of 5.71e-07 on 1 procs for 0 steps with 850 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56400 ave 56400 max 56400 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 = 56400 Ave neighs/atom = 66.352941 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) = 6.838 | 6.838 | 6.838 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 -3310.5072 -3310.5072 30.370728 123.0675 4.1719634 4.3669905 4.3669905 30.383853 -14.157718 -3.1251634 2.7151142 536.45653 Loop time of 4.71e-07 on 1 procs for 0 steps with 850 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56400 ave 56400 max 56400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112800 ave 112800 max 112800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112800 Ave neighs/atom = 132.70588 Neighbor list builds = 0 Dangerous builds = 0 850 -3310.50720273802 eV 2.71511419936145 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00