LAMMPS (30 Jul 2021) 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 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -51.550724 0.0000000) to (25.775362 51.550724 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6580062 5.6580062 4.0254352 Created 328 atoms using lattice units in orthogonal box = (0.0000000 -51.550724 0.0000000) to (25.775362 51.550724 4.0254352) create_atoms CPU = 0.001 seconds 328 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6580062 5.6580062 4.0254352 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -51.550724 0.0000000) to (25.775362 51.550724 4.0254352) create_atoms CPU = 0.000 seconds 330 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 = 7 26 1 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 = 658 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:189) 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 = 7 26 1 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) = 7.161 | 7.161 | 7.161 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2124.2788 0 -2124.2788 25230.589 69 0 -2219.4846 0 -2219.4846 6227.3268 Loop time of 0.654551 on 1 procs for 69 steps with 658 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2124.27875253825 -2219.4827218358 -2219.48458560951 Force two-norm initial, final = 107.69519 0.10447626 Force max component initial, final = 20.419654 0.020701663 Final line search alpha, max atom move = 1.0000000 0.020701663 Iterations, force evaluations = 69 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64201 | 0.64201 | 0.64201 | 0.0 | 98.08 Neigh | 0.0023487 | 0.0023487 | 0.0023487 | 0.0 | 0.36 Comm | 0.0060157 | 0.0060157 | 0.0060157 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004173 | | | 0.64 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666.00 ave 5666 max 5666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45878.0 ave 45878 max 45878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45878 Ave neighs/atom = 69.723404 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.166 | 7.166 | 7.166 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -2219.4846 0 -2219.4846 6227.3268 10697.502 79 0 -2219.7997 0 -2219.7997 51.691968 10781.335 Loop time of 0.0605704 on 1 procs for 10 steps with 658 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.48458560951 -2219.79949328617 -2219.79970030578 Force two-norm initial, final = 82.379459 0.63777181 Force max component initial, final = 73.932185 0.39998764 Final line search alpha, max atom move = 0.00092407389 0.00036961813 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057703 | 0.057703 | 0.057703 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052465 | 0.00052465 | 0.00052465 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002343 | | | 3.87 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180.00 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45950.0 ave 45950 max 45950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45950 Ave neighs/atom = 69.832827 Neighbor list builds = 0 Dangerous builds = 0 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 = 7 26 1 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) = 6.797 | 6.797 | 6.797 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2219.7997 0 -2219.7997 51.691968 Loop time of 1.785e-06 on 1 procs for 0 steps with 658 atoms 168.1% 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 | | 1.785e-06 | | |100.00 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180.00 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856.0 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 69.689970 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.797 | 6.797 | 6.797 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 -2219.7997 -2219.7997 25.759874 104.03874 4.0228488 51.691968 51.691968 50.325027 59.98114 44.769737 2.5631588 199.22991 Loop time of 1.87e-06 on 1 procs for 0 steps with 658 atoms 160.4% 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 | | 1.87e-06 | | |100.00 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180.00 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856.0 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91712.0 ave 91712 max 91712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91712 Ave neighs/atom = 139.37994 Neighbor list builds = 0 Dangerous builds = 0 658 -2219.79970030578 eV 2.56315879247391 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00