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 -52.639396 0.0000000) to (24.814449 52.639396 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2240946 6.4644872 5.6928251 Created 455 atoms using lattice units in orthogonal box = (0.0000000 -52.639396 0.0000000) to (24.814449 52.639396 5.6928251) create_atoms CPU = 0.001 seconds 455 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2240946 6.4644872 5.6928251 Created 463 atoms using lattice units in orthogonal box = (0.0000000 -52.639396 0.0000000) to (24.814449 52.639396 5.6928251) create_atoms CPU = 0.001 seconds 463 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 = 7 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 6 atoms, new total = 912 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 = 7 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) = 7.270 | 7.270 | 7.270 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3032.5687 0 -3032.5687 12142.553 48 0 -3074.5528 0 -3074.5528 5918.1217 Loop time of 0.682828 on 1 procs for 48 steps with 912 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.56866652125 -3074.55000141341 -3074.55280004565 Force two-norm initial, final = 54.019782 0.13105919 Force max component initial, final = 9.9740477 0.016681862 Final line search alpha, max atom move = 1.0000000 0.016681862 Iterations, force evaluations = 48 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67285 | 0.67285 | 0.67285 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00526 | 0.00526 | 0.00526 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004721 | | | 0.69 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63913.0 ave 63913 max 63913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63913 Ave neighs/atom = 70.080044 Neighbor list builds = 0 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.270 | 7.270 | 7.270 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -3074.5528 0 -3074.5528 5918.1217 14872.137 59 0 -3075.0352 0 -3075.0352 53.91445 14982.816 Loop time of 0.0980503 on 1 procs for 11 steps with 912 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 = -3074.55280004565 -3075.03509179332 -3075.03517682936 Force two-norm initial, final = 115.85741 1.1087349 Force max component initial, final = 108.69116 1.0021501 Final line search alpha, max atom move = 0.00064796238 0.00064935554 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091036 | 0.091036 | 0.091036 | 0.0 | 92.85 Neigh | 0.003245 | 0.003245 | 0.003245 | 0.0 | 3.31 Comm | 0.00078281 | 0.00078281 | 0.00078281 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002987 | | | 3.05 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63360.0 ave 63360 max 63360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63360 Ave neighs/atom = 69.473684 Neighbor list builds = 1 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 = 7 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) = 6.902 | 6.902 | 6.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3075.0352 0 -3075.0352 53.91445 Loop time of 1.791e-06 on 1 procs for 0 steps with 912 atoms 167.5% 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 | | 1.791e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63360.0 ave 63360 max 63360 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 = 63360 Ave neighs/atom = 69.473684 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) = 6.902 | 6.902 | 6.902 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 -3075.0352 -3075.0352 24.780922 106.31543 5.6869539 53.91445 53.91445 21.745672 32.944017 107.05366 2.6086988 539.81083 Loop time of 2.005e-06 on 1 procs for 0 steps with 912 atoms 149.6% 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 | | 2.005e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63360.0 ave 63360 max 63360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126720.0 ave 126720 max 126720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126720 Ave neighs/atom = 138.94737 Neighbor list builds = 0 Dangerous builds = 0 912 -3075.03517682936 eV 2.60869875453065 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00