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 -49.102153 0) to (60.13761 49.102153 10.165111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8728697 6.313134 6.7767409 Created 1666 atoms using lattice units in orthogonal box = (0 -49.102153 0) to (60.13761 49.102153 10.165111) create_atoms CPU = 0.001 seconds 1666 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8728697 6.313134 6.7767409 Created 1690 atoms using lattice units in orthogonal box = (0 -49.102153 0) to (60.13761 49.102153 10.165111) create_atoms CPU = 0.001 seconds 1690 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 24 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 0 atoms, new total = 3356 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 24 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) = 8.653 | 8.653 | 8.653 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12077.928 0 -12077.928 48209.79 88 0 -12923.621 0 -12923.621 5931.6586 Loop time of 1.65208 on 1 procs for 88 steps with 3356 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 = -12077.9281437372 -12923.6089794695 -12923.6207045479 Force two-norm initial, final = 474.9852 0.32450949 Force max component initial, final = 56.541197 0.064458637 Final line search alpha, max atom move = 0.70511999 0.045451073 Iterations, force evaluations = 88 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6144 | 1.6144 | 1.6144 | 0.0 | 97.72 Neigh | 0.024313 | 0.024313 | 0.024313 | 0.0 | 1.47 Comm | 0.0058504 | 0.0058504 | 0.0058504 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007501 | | | 0.45 Nlocal: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9889 ave 9889 max 9889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223925 ave 223925 max 223925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223925 Ave neighs/atom = 66.723778 Neighbor list builds = 4 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.653 | 8.653 | 8.653 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -12923.621 0 -12923.621 5931.6586 60032.833 94 0 -12924.225 0 -12924.225 -230.1879 60258.602 Loop time of 0.0965984 on 1 procs for 6 steps with 3356 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 = -12923.6207045479 -12924.2204789107 -12924.225399121 Force two-norm initial, final = 393.81929 21.332864 Force max component initial, final = 270.74379 20.164824 Final line search alpha, max atom move = 5.0044845e-05 0.0010091455 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094671 | 0.094671 | 0.094671 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030191 | 0.00030191 | 0.00030191 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001626 | | | 1.68 Nlocal: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9883 ave 9883 max 9883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223741 ave 223741 max 223741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223741 Ave neighs/atom = 66.668951 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 = 15 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) = 8.285 | 8.285 | 8.285 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12924.225 0 -12924.225 -230.1879 Loop time of 6.61e-07 on 1 procs for 0 steps with 3356 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9890 ave 9890 max 9890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223528 ave 223528 max 223528 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 = 223528 Ave neighs/atom = 66.605483 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) = 8.285 | 8.285 | 8.285 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 -12924.225 -12924.225 60.268253 98.608364 10.139504 -230.1879 -230.1879 -183.18054 27.415483 -534.79866 2.6939927 2457.1396 Loop time of 5.01e-07 on 1 procs for 0 steps with 3356 atoms 199.6% 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: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9890 ave 9890 max 9890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223528 ave 223528 max 223528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447056 ave 447056 max 447056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447056 Ave neighs/atom = 133.21097 Neighbor list builds = 0 Dangerous builds = 0 3356 -12924.225399121 eV 2.69399269606744 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01