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 -42.320734 0) to (36.65083 42.320734 7.1878192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5783542 6.5108821 7.1878192 Created 621 atoms using lattice units in orthogonal box = (0 -42.320734 0) to (36.65083 42.320734 7.1878192) create_atoms CPU = 0.001 seconds 621 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5783542 6.5108821 7.1878192 Created 626 atoms using lattice units in orthogonal box = (0 -42.320734 0) to (36.65083 42.320734 7.1878192) create_atoms CPU = 0.000 seconds 626 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 = 9 21 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 3 atoms, new total = 1244 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 = 9 21 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) = 7.363 | 7.363 | 7.363 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4389.5171 0 -4389.5171 58258.588 129 0 -4788.1282 0 -4788.1282 5773.7657 Loop time of 0.943457 on 1 procs for 129 steps with 1244 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 = -4389.51711987663 -4788.12348824717 -4788.12817241497 Force two-norm initial, final = 465.50763 0.20685104 Force max component initial, final = 154.89619 0.049137688 Final line search alpha, max atom move = 0.95719731 0.047034462 Iterations, force evaluations = 129 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9216 | 0.9216 | 0.9216 | 0.0 | 97.68 Neigh | 0.012803 | 0.012803 | 0.012803 | 0.0 | 1.36 Comm | 0.0048263 | 0.0048263 | 0.0048263 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004225 | | | 0.45 Nlocal: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693 ave 5693 max 5693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83188 ave 83188 max 83188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83188 Ave neighs/atom = 66.871383 Neighbor list builds = 6 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 : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.366 | 7.366 | 7.366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129 0 -4788.1282 0 -4788.1282 5773.7657 22297.909 131 0 -4788.2632 0 -4788.2632 2.8380825 22374.195 Loop time of 0.016438 on 1 procs for 2 steps with 1244 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 = -4788.12817241498 -4788.26048489089 -4788.2632415289 Force two-norm initial, final = 139.2253 3.3024959 Force max component initial, final = 82.897259 2.3809775 Final line search alpha, max atom move = 7.9459725e-05 0.00018919181 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016065 | 0.016065 | 0.016065 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8448e-05 | 7.8448e-05 | 7.8448e-05 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002946 | | | 1.79 Nlocal: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83230 ave 83230 max 83230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83230 Ave neighs/atom = 66.905145 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 = 9 21 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) = 6.997 | 6.997 | 6.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4788.2632 0 -4788.2632 2.8380825 Loop time of 5.61e-07 on 1 procs for 0 steps with 1244 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83120 ave 83120 max 83120 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 = 83120 Ave neighs/atom = 66.81672 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) = 6.997 | 6.997 | 6.997 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 -4788.2632 -4788.2632 36.69517 84.738181 7.1954736 2.8380825 2.8380825 162.44152 16.751868 -170.67914 2.7011782 1368.4593 Loop time of 4.31e-07 on 1 procs for 0 steps with 1244 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: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83120 ave 83120 max 83120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166240 ave 166240 max 166240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166240 Ave neighs/atom = 133.63344 Neighbor list builds = 0 Dangerous builds = 0 1244 -4788.2632415289 eV 2.70117820212569 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01