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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893 Created orthogonal box = (0 -58.688298 0) to (29.344149 58.688298 4.1498893) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6950638 4.6950638 4.1498893 Created 400 atoms using lattice units in orthogonal box = (0 -58.688298 0) to (29.344149 58.688298 4.1498893) create_atoms CPU = 0.000 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6950638 4.6950638 4.1498893 Created 402 atoms using lattice units in orthogonal box = (0 -58.688298 0) to (29.344149 58.688298 4.1498893) create_atoms CPU = 0.000 seconds 402 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 = 8 29 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 = 796 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: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 = 8 29 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) = 7.19 | 7.19 | 7.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2759.1713 0 -2759.1713 56448.593 87 0 -3066.888 0 -3066.888 -398.30399 Loop time of 0.413123 on 1 procs for 87 steps with 796 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2759.1712681856 -3066.88565162504 -3066.88804283722 Force two-norm initial, final = 560.45384 0.14704538 Force max component initial, final = 193.91287 0.023775728 Final line search alpha, max atom move = 1 0.023775728 Iterations, force evaluations = 87 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40671 | 0.40671 | 0.40671 | 0.0 | 98.45 Neigh | 0.0012807 | 0.0012807 | 0.0012807 | 0.0 | 0.31 Comm | 0.0031752 | 0.0031752 | 0.0031752 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001959 | | | 0.47 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5546 ave 5546 max 5546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53066 ave 53066 max 53066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53066 Ave neighs/atom = 66.665829 Neighbor list builds = 1 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.19 | 7.19 | 7.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -3066.888 0 -3066.888 -398.30399 14293.532 88 0 -3066.8902 0 -3066.8902 526.9498 14282.898 Loop time of 0.00771873 on 1 procs for 1 steps with 796 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3066.88804283722 -3066.88804283722 -3066.8901814007 Force two-norm initial, final = 9.2523647 10.172862 Force max component initial, final = 7.9715174 9.3740807 Final line search alpha, max atom move = 0.00012544663 0.0011759468 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0074965 | 0.0074965 | 0.0074965 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.6336e-05 | 5.6336e-05 | 5.6336e-05 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001659 | | | 2.15 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53114 ave 53114 max 53114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53114 Ave neighs/atom = 66.726131 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 = 8 29 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) = 6.822 | 6.822 | 6.822 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3066.8902 0 -3066.8902 526.9498 Loop time of 5.71e-07 on 1 procs for 0 steps with 796 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53120 ave 53120 max 53120 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 = 53120 Ave neighs/atom = 66.733668 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) = 6.822 | 6.822 | 6.822 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 -3066.8902 -3066.8902 29.327822 117.34072 4.1503791 526.9498 526.9498 97.218776 431.97397 1051.6567 2.7017803 288.62933 Loop time of 4.31e-07 on 1 procs for 0 steps with 796 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53120 ave 53120 max 53120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106240 ave 106240 max 106240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106240 Ave neighs/atom = 133.46734 Neighbor list builds = 0 Dangerous builds = 0 796 -3066.8901814007 eV 2.70178034856827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00