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 -50.143304 0) to (61.412754 50.143304 10.165111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8888942 6.1820512 6.7767409 Created 1752 atoms using lattice units in orthogonal box = (0 -50.143304 0) to (61.412754 50.143304 10.165111) create_atoms CPU = 0.001 seconds 1752 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8888942 6.1820512 6.7767409 Created 1758 atoms using lattice units in orthogonal box = (0 -50.143304 0) to (61.412754 50.143304 10.165111) create_atoms CPU = 0.001 seconds 1758 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 = 15 25 3 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 = 3504 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 = 15 25 3 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) = 8.656 | 8.656 | 8.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11945.182 0 -11945.182 81804.934 79 0 -13504.655 0 -13504.655 6554.3545 Loop time of 1.55827 on 1 procs for 79 steps with 3504 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 = -11945.1816233915 -13504.6431549204 -13504.6545246677 Force two-norm initial, final = 1049.152 0.3229741 Force max component initial, final = 157.33355 0.028619078 Final line search alpha, max atom move = 1 0.028619078 Iterations, force evaluations = 79 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5332 | 1.5332 | 1.5332 | 0.0 | 98.39 Neigh | 0.013029 | 0.013029 | 0.013029 | 0.0 | 0.84 Comm | 0.0051017 | 0.0051017 | 0.0051017 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00695 | | | 0.45 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234552 ave 234552 max 234552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234552 Ave neighs/atom = 66.938356 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.66 | 8.66 | 8.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -13504.655 0 -13504.655 6554.3545 62605.669 82 0 -13505.11 0 -13505.11 137.05398 62854.912 Loop time of 0.0670102 on 1 procs for 3 steps with 3504 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 = -13504.6545246676 -13505.1067138425 -13505.1102790663 Force two-norm initial, final = 443.74436 12.758179 Force max component initial, final = 262.72885 9.9883798 Final line search alpha, max atom move = 4.5184801e-05 0.00045132295 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065772 | 0.065772 | 0.065772 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002085 | 0.0002085 | 0.0002085 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001029 | | | 1.54 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10219 ave 10219 max 10219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234156 ave 234156 max 234156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234156 Ave neighs/atom = 66.825342 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 = 16 25 3 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) = 8.292 | 8.292 | 8.292 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13505.11 0 -13505.11 137.05398 Loop time of 5.51e-07 on 1 procs for 0 steps with 3504 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10210 ave 10210 max 10210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233994 ave 233994 max 233994 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 = 233994 Ave neighs/atom = 66.77911 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) = 8.292 | 8.292 | 8.292 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 -13505.11 -13505.11 61.487023 100.42746 10.178957 137.05398 137.05398 -41.847261 254.96215 198.04706 2.732038 1921.4823 Loop time of 4.91e-07 on 1 procs for 0 steps with 3504 atoms 611.0% 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 | | 4.91e-07 | | |100.00 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10210 ave 10210 max 10210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233994 ave 233994 max 233994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467988 ave 467988 max 467988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467988 Ave neighs/atom = 133.55822 Neighbor list builds = 0 Dangerous builds = 0 3504 -13505.1102790663 eV 2.73203801273496 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01