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 -82.800357 0) to (50.704657 82.800357 10.243888) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8638038 5.9143112 6.8292584 Created 2352 atoms using lattice units in orthogonal box = (0 -82.800357 0) to (50.704657 82.800357 10.243888) create_atoms CPU = 0.001 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8638038 5.9143112 6.8292584 Created 2358 atoms using lattice units in orthogonal box = (0 -82.800357 0) to (50.704657 82.800357 10.243888) create_atoms CPU = 0.001 seconds 2358 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 = 13 41 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 18 atoms, new total = 4692 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 = 13 41 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) = 15.77 | 15.77 | 15.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17344.061 0 -17344.061 21255.197 60 0 -18285.415 0 -18285.415 395.97697 Loop time of 1.5521 on 1 procs for 60 steps with 4692 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 = -17344.0611468074 -18285.3963542687 -18285.4145673244 Force two-norm initial, final = 610.55949 0.36433557 Force max component initial, final = 83.798185 0.036885428 Final line search alpha, max atom move = 1 0.036885428 Iterations, force evaluations = 60 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5237 | 1.5237 | 1.5237 | 0.0 | 98.17 Neigh | 0.016114 | 0.016114 | 0.016114 | 0.0 | 1.04 Comm | 0.0052611 | 0.0052611 | 0.0052611 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007041 | | | 0.45 Nlocal: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311784 ave 311784 max 311784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311784 Ave neighs/atom = 66.450128 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.77 | 15.77 | 15.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -18285.415 0 -18285.415 395.97697 86015.131 64 0 -18285.54 0 -18285.54 -12.102439 86101.951 Loop time of 0.0871045 on 1 procs for 4 steps with 4692 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 = -18285.4145673244 -18285.5396404407 -18285.5401559798 Force two-norm initial, final = 76.933715 2.352562 Force max component initial, final = 76.410956 2.215241 Final line search alpha, max atom move = 0.00018984797 0.00042055901 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08536 | 0.08536 | 0.08536 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027332 | 0.00027332 | 0.00027332 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001471 | | | 1.69 Nlocal: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13377 ave 13377 max 13377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312078 ave 312078 max 312078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312078 Ave neighs/atom = 66.512788 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 = 13 41 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) = 14.65 | 14.65 | 14.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18285.54 0 -18285.54 -12.102439 Loop time of 7.31e-07 on 1 procs for 0 steps with 4692 atoms 136.8% 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 | | 7.31e-07 | | |100.00 Nlocal: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13466 ave 13466 max 13466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312042 ave 312042 max 312042 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 = 312042 Ave neighs/atom = 66.505115 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) = 14.65 | 14.65 | 14.65 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 -18285.54 -18285.54 50.640222 166.11395 10.235553 -12.102439 -12.102439 -41.168602 -5.561137 10.422421 2.736266 2633.5189 Loop time of 7.42e-07 on 1 procs for 0 steps with 4692 atoms 404.3% 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 | | 7.42e-07 | | |100.00 Nlocal: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13466 ave 13466 max 13466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312042 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624084 ave 624084 max 624084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624084 Ave neighs/atom = 133.01023 Neighbor list builds = 0 Dangerous builds = 0 4692 -18285.5401559798 eV 2.73626597155833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01