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 -83.205023 0) to (48.038442 83.205023 7.1878192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4529251 6.6232854 7.1878192 Created 1608 atoms using lattice units in orthogonal box = (0 -83.205023 0) to (48.038442 83.205023 7.1878192) create_atoms CPU = 0.001 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4529251 6.6232854 7.1878192 Created 1610 atoms using lattice units in orthogonal box = (0 -83.205023 0) to (48.038442 83.205023 7.1878192) create_atoms CPU = 0.001 seconds 1610 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 = 12 41 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 2 atoms, new total = 3216 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 = 12 41 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) = 8.806 | 8.806 | 8.806 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11550.102 0 -11550.102 43270.986 78 0 -12397.316 0 -12397.316 5860.6687 Loop time of 1.42595 on 1 procs for 78 steps with 3216 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 = -11550.1019067948 -12397.3055278807 -12397.3163060951 Force two-norm initial, final = 888.8317 0.30851968 Force max component initial, final = 229.05594 0.06770679 Final line search alpha, max atom move = 0.56981894 0.038580611 Iterations, force evaluations = 78 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 98.05 Neigh | 0.015478 | 0.015478 | 0.015478 | 0.0 | 1.09 Comm | 0.0057751 | 0.0057751 | 0.0057751 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006589 | | | 0.46 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11084 ave 11084 max 11084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214754 ave 214754 max 214754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214754 Ave neighs/atom = 66.776741 Neighbor list builds = 3 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.807 | 8.807 | 8.807 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -12397.316 0 -12397.316 5860.6687 57459.997 84 0 -12397.776 0 -12397.776 -208.55286 57646.643 Loop time of 0.0934248 on 1 procs for 6 steps with 3216 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 = -12397.3163060951 -12397.7750888006 -12397.775756907 Force two-norm initial, final = 371.21747 13.507589 Force max component initial, final = 260.1195 9.1755836 Final line search alpha, max atom move = 0.00012756333 0.001170468 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091424 | 0.091424 | 0.091424 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033549 | 0.00033549 | 0.00033549 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001665 | | | 1.78 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10997 ave 10997 max 10997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214908 ave 214908 max 214908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214908 Ave neighs/atom = 66.824627 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 = 12 41 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) = 8.438 | 8.438 | 8.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12397.776 0 -12397.776 -208.55286 Loop time of 6.91e-07 on 1 procs for 0 steps with 3216 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11042 ave 11042 max 11042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214750 ave 214750 max 214750 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 = 214750 Ave neighs/atom = 66.775498 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) = 8.438 | 8.438 | 8.438 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 -12397.776 -12397.776 48.088356 167.14115 7.1721723 -208.55286 -208.55286 -245.37406 -125.82214 -254.46239 2.6879423 1504.9149 Loop time of 5.01e-07 on 1 procs for 0 steps with 3216 atoms 399.2% 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 | | 5.01e-07 | | |100.00 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11042 ave 11042 max 11042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214750 ave 214750 max 214750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429500 ave 429500 max 429500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429500 Ave neighs/atom = 133.551 Neighbor list builds = 0 Dangerous builds = 0 3216 -12397.775756907 eV 2.68794229301453 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01