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 -51.729097 0) to (24.38533 51.729097 5.9143112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.1721559 7.1000721 5.9143112 Created 408 atoms using lattice units in orthogonal box = (0 -51.729097 0) to (24.38533 51.729097 5.9143112) create_atoms CPU = 0.001 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.1721559 7.1000721 5.9143112 Created 412 atoms using lattice units in orthogonal box = (0 -51.729097 0) to (24.38533 51.729097 5.9143112) create_atoms CPU = 0.000 seconds 412 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 = 6 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 4 atoms, new total = 816 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 = 6 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) = 7.225 | 7.225 | 7.225 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2852.8969 0 -2852.8969 38297.303 39 0 -3180.3719 0 -3180.3719 1334.1155 Loop time of 0.161029 on 1 procs for 39 steps with 816 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2852.89687614886 -3180.36923988313 -3180.3718670654 Force two-norm initial, final = 346.5638 0.13424545 Force max component initial, final = 72.333267 0.013741763 Final line search alpha, max atom move = 1 0.013741763 Iterations, force evaluations = 39 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15603 | 0.15603 | 0.15603 | 0.0 | 96.90 Neigh | 0.0029425 | 0.0029425 | 0.0029425 | 0.0 | 1.83 Comm | 0.0012191 | 0.0012191 | 0.0012191 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008359 | | | 0.52 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5105 ave 5105 max 5105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54272 Ave neighs/atom = 66.509804 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.225 | 7.225 | 7.225 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -3180.3719 0 -3180.3719 1334.1155 14920.992 43 0 -3180.4178 0 -3180.4178 75.595436 14969.341 Loop time of 0.0156682 on 1 procs for 4 steps with 816 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 = -3180.3718670654 -3180.41561673024 -3180.41779123886 Force two-norm initial, final = 26.195008 1.3014148 Force max component initial, final = 24.297492 0.93910509 Final line search alpha, max atom move = 0.00030770274 0.00028896521 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015178 | 0.015178 | 0.015178 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010444 | 0.00010444 | 0.00010444 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003854 | | | 2.46 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5084 ave 5084 max 5084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54272 Ave neighs/atom = 66.509804 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 = 6 26 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) = 6.856 | 6.856 | 6.856 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3180.4178 0 -3180.4178 75.595436 Loop time of 4.01e-07 on 1 procs for 0 steps with 816 atoms 249.4% 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 | | 4.01e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 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 = 54272 Ave neighs/atom = 66.509804 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) = 6.856 | 6.856 | 6.856 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 -3180.4178 -3180.4178 24.395563 103.83227 5.9096194 75.595436 75.595436 100.55509 86.083711 40.147504 2.8319939 735.70234 Loop time of 4.51e-07 on 1 procs for 0 steps with 816 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54272 ave 54272 max 54272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108544 ave 108544 max 108544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108544 Ave neighs/atom = 133.01961 Neighbor list builds = 0 Dangerous builds = 0 816 -3180.41779123886 eV 2.83199394338326 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00