LAMMPS (30 Jul 2021) 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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -42.219121 0.0000000) to (51.707651 42.219121 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5809738 6.1409630 6.5735082 Created 1319 atoms using lattice units in orthogonal box = (0.0000000 -42.219121 0.0000000) to (51.707651 42.219121 9.8602623) create_atoms CPU = 0.002 seconds 1319 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5809738 6.1409630 6.5735082 Created 1325 atoms using lattice units in orthogonal box = (0.0000000 -42.219121 0.0000000) to (51.707651 42.219121 9.8602623) create_atoms CPU = 0.002 seconds 1325 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 21 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 16 atoms, new total = 2628 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_113843830602_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:189) 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 21 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) = 8.087 | 8.087 | 8.087 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8303.2191 0 -8303.2191 26474.18 81 0 -8853.4326 0 -8853.4326 2577.4965 Loop time of 2.71119 on 1 procs for 81 steps with 2628 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8303.21914736446 -8853.42409941084 -8853.43256591355 Force two-norm initial, final = 401.49905 0.23618612 Force max component initial, final = 52.077185 0.058343295 Final line search alpha, max atom move = 1.0000000 0.058343295 Iterations, force evaluations = 81 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6527 | 2.6527 | 2.6527 | 0.0 | 97.84 Neigh | 0.030176 | 0.030176 | 0.030176 | 0.0 | 1.11 Comm | 0.011773 | 0.011773 | 0.011773 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01657 | | | 0.61 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8377.00 ave 8377 max 8377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182912.0 ave 182912 max 182912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182912 Ave neighs/atom = 69.601218 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.087 | 8.087 | 8.087 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -8853.4326 0 -8853.4326 2577.4965 43050.922 87 0 -8853.8522 0 -8853.8522 -124.76821 43204.289 Loop time of 0.155631 on 1 procs for 6 steps with 2628 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8853.43256591356 -8853.85026523123 -8853.85217364301 Force two-norm initial, final = 160.19784 6.2328664 Force max component initial, final = 146.85249 4.6055016 Final line search alpha, max atom move = 0.00011330293 0.00052181683 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15179 | 0.15179 | 0.15179 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050552 | 0.00050552 | 0.00050552 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003339 | | | 2.15 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8391.00 ave 8391 max 8391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182786.0 ave 182786 max 182786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182786 Ave neighs/atom = 69.553272 Neighbor list builds = 0 Dangerous builds = 0 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 21 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) = 7.719 | 7.719 | 7.719 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8853.8522 0 -8853.8522 -124.76821 Loop time of 1.926e-06 on 1 procs for 0 steps with 2628 atoms 155.8% 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 | | 1.926e-06 | | |100.00 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370.00 ave 8370 max 8370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182556.0 ave 182556 max 182556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182556 Ave neighs/atom = 69.465753 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.719 | 7.719 | 7.719 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 -8853.8522 -8853.8522 51.748722 84.892559 9.8346206 -124.76821 -124.76821 -143.1122 -60.847357 -170.34507 2.5780076 1762.8541 Loop time of 2.16e-06 on 1 procs for 0 steps with 2628 atoms 231.5% 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 | | 2.16e-06 | | |100.00 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370.00 ave 8370 max 8370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182556.0 ave 182556 max 182556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365112.0 ave 365112 max 365112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365112 Ave neighs/atom = 138.93151 Neighbor list builds = 0 Dangerous builds = 0 2628 -8853.85217364301 eV 2.57800756992235 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03