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 -52.899208 0) to (13.224802 52.899208 4.1820496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2899208 5.2899208 4.1820496 Created 160 atoms using lattice units in orthogonal box = (0 -52.899208 0) to (13.224802 52.899208 4.1820496) create_atoms CPU = 0.000 seconds 160 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2899208 5.2899208 4.1820496 Created 162 atoms using lattice units in orthogonal box = (0 -52.899208 0) to (13.224802 52.899208 4.1820496) create_atoms CPU = 0.000 seconds 162 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 = 4 26 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 = 320 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 = 4 26 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) = 7.029 | 7.029 | 7.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1220.5711 0 -1220.5711 25378.867 25 0 -1246.175 0 -1246.175 1385.2707 Loop time of 0.0503926 on 1 procs for 25 steps with 320 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1220.57105480121 -1246.17408131446 -1246.17495682026 Force two-norm initial, final = 61.830139 0.091203922 Force max component initial, final = 15.707811 0.027342938 Final line search alpha, max atom move = 1 0.027342938 Iterations, force evaluations = 25 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049483 | 0.049483 | 0.049483 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064121 | 0.00064121 | 0.00064121 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002686 | | | 0.53 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21278 ave 21278 max 21278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21278 Ave neighs/atom = 66.49375 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -1246.175 0 -1246.175 1385.2707 5851.3695 36 0 -1246.2677 0 -1246.2677 -1.0352682 5871.3947 Loop time of 0.0138086 on 1 procs for 11 steps with 320 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 = -1246.17495682026 -1246.26672044887 -1246.26768877409 Force two-norm initial, final = 16.603522 0.45685673 Force max component initial, final = 16.517493 0.22180529 Final line search alpha, max atom move = 0.00099738697 0.00022122571 Iterations, force evaluations = 11 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012545 | 0.012545 | 0.012545 | 0.0 | 90.85 Neigh | 0.00054104 | 0.00054104 | 0.00054104 | 0.0 | 3.92 Comm | 0.00018228 | 0.00018228 | 0.00018228 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005407 | | | 3.92 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21200 ave 21200 max 21200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21200 Ave neighs/atom = 66.25 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 = 4 27 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) = 6.661 | 6.661 | 6.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1246.2677 0 -1246.2677 -1.0352682 Loop time of 5.21e-07 on 1 procs for 0 steps with 320 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21196 ave 21196 max 21196 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 = 21196 Ave neighs/atom = 66.2375 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) = 6.661 | 6.661 | 6.661 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 -1246.2677 -1246.2677 13.179273 106.9622 4.1650431 -1.0352682 -1.0352682 60.317491 -28.519816 -34.90348 2.7496635 226.3808 Loop time of 4.4e-07 on 1 procs for 0 steps with 320 atoms 227.3% 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 | | 4.4e-07 | | |100.00 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21196 ave 21196 max 21196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42392 ave 42392 max 42392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42392 Ave neighs/atom = 132.475 Neighbor list builds = 0 Dangerous builds = 0 320 -1246.26768877409 eV 2.74966351076332 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00