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 -47.678599 0) to (33.71386 47.678599 5.8688298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.1514249 6.5016271 5.8688298 Created 528 atoms using lattice units in orthogonal box = (0 -47.678599 0) to (33.71386 47.678599 5.8688298) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.1514249 6.5016271 5.8688298 Created 532 atoms using lattice units in orthogonal box = (0 -47.678599 0) to (33.71386 47.678599 5.8688298) create_atoms CPU = 0.000 seconds 532 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 24 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 4 atoms, new total = 1056 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 24 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) = 7.293 | 7.293 | 7.293 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3572.4845 0 -3572.4845 75486.523 87 0 -4070.7818 0 -4070.7818 5384.321 Loop time of 0.536277 on 1 procs for 87 steps with 1056 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.48452901923 -4070.77789696744 -4070.78178781905 Force two-norm initial, final = 645.07631 0.17610308 Force max component initial, final = 138.9691 0.018977549 Final line search alpha, max atom move = 1 0.018977549 Iterations, force evaluations = 87 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52692 | 0.52692 | 0.52692 | 0.0 | 98.25 Neigh | 0.0034486 | 0.0034486 | 0.0034486 | 0.0 | 0.64 Comm | 0.0034207 | 0.0034207 | 0.0034207 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002493 | | | 0.46 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5825 ave 5825 max 5825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70508 ave 70508 max 70508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70508 Ave neighs/atom = 66.768939 Neighbor list builds = 2 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) = 7.296 | 7.296 | 7.296 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -4070.7818 0 -4070.7818 5384.321 18867.462 89 0 -4070.8807 0 -4070.8807 137.45263 18929.46 Loop time of 0.0139608 on 1 procs for 2 steps with 1056 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 = -4070.78178781905 -4070.87842716045 -4070.88071923001 Force two-norm initial, final = 109.9028 3.8072702 Force max component initial, final = 66.651047 3.7134655 Final line search alpha, max atom move = 9.408604e-05 0.00034938526 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013557 | 0.013557 | 0.013557 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.6623e-05 | 8.6623e-05 | 8.6623e-05 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003171 | | | 2.27 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70524 ave 70524 max 70524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70524 Ave neighs/atom = 66.784091 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 24 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) = 6.928 | 6.928 | 6.928 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4070.8807 0 -4070.8807 137.45263 Loop time of 5.41e-07 on 1 procs for 0 steps with 1056 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6277 ave 6277 max 6277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 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 = 70488 Ave neighs/atom = 66.75 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) = 6.928 | 6.928 | 6.928 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 -4070.8807 -4070.8807 33.749788 95.469951 5.8748999 137.45263 137.45263 48.842205 314.67682 48.838865 2.7239223 817.79486 Loop time of 7.72e-07 on 1 procs for 0 steps with 1056 atoms 259.1% 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 | | 7.72e-07 | | |100.00 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6277 ave 6277 max 6277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140976 ave 140976 max 140976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140976 Ave neighs/atom = 133.5 Neighbor list builds = 0 Dangerous builds = 0 1056 -4070.88071923001 eV 2.7239223050715 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00