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 -47.629592 0.0000000) to (58.334098 47.629592 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6667541 6.1238046 6.5735082 Created 1664 atoms using lattice units in orthogonal box = (0.0000000 -47.629592 0.0000000) to (58.334098 47.629592 9.8602623) create_atoms CPU = 0.003 seconds 1664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6667541 6.1238046 6.5735082 Created 1688 atoms using lattice units in orthogonal box = (0.0000000 -47.629592 0.0000000) to (58.334098 47.629592 9.8602623) create_atoms CPU = 0.003 seconds 1688 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 = 3352 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 = 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) = 8.672 | 8.672 | 8.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10479.335 0 -10479.335 30745.991 86 0 -11296.751 0 -11296.751 3487.4371 Loop time of 3.34901 on 1 procs for 86 steps with 3352 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10479.3353183854 -11296.7397998569 -11296.7509205366 Force two-norm initial, final = 526.64493 0.34099628 Force max component initial, final = 45.764565 0.10927286 Final line search alpha, max atom move = 1.0000000 0.10927286 Iterations, force evaluations = 86 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2194 | 3.2194 | 3.2194 | 0.0 | 96.13 Neigh | 0.084653 | 0.084653 | 0.084653 | 0.0 | 2.53 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02739 | | | 0.82 Nlocal: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9961.00 ave 9961 max 9961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233558.0 ave 233558 max 233558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233558 Ave neighs/atom = 69.677208 Neighbor list builds = 6 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.672 | 8.672 | 8.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -11296.751 0 -11296.751 3487.4371 54792.083 92 0 -11297.323 0 -11297.323 -133.74257 55052.019 Loop time of 0.198192 on 1 procs for 6 steps with 3352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11296.7509205366 -11297.3202904339 -11297.322757 Force two-norm initial, final = 238.81657 9.2201848 Force max component initial, final = 211.30641 7.3256382 Final line search alpha, max atom move = 7.5191240e-05 0.00055082382 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19335 | 0.19335 | 0.19335 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063881 | 0.00063881 | 0.00063881 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004206 | | | 2.12 Nlocal: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9955.00 ave 9955 max 9955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233537.0 ave 233537 max 233537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233537 Ave neighs/atom = 69.670943 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 = 15 24 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) = 8.302 | 8.302 | 8.302 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11297.323 0 -11297.323 -133.74257 Loop time of 2.276e-06 on 1 procs for 0 steps with 3352 atoms 175.7% 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 | | 2.276e-06 | | |100.00 Nlocal: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9971.00 ave 9971 max 9971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233387.0 ave 233387 max 233387 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 = 233387 Ave neighs/atom = 69.626193 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) = 8.302 | 8.302 | 8.302 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 -11297.323 -11297.323 58.383641 95.769255 9.8459123 -133.74257 -133.74257 -160.1792 -28.161061 -212.88745 2.5342192 2157.366 Loop time of 2.424e-06 on 1 procs for 0 steps with 3352 atoms 247.5% 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 | | 2.424e-06 | | |100.00 Nlocal: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9971.00 ave 9971 max 9971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233387.0 ave 233387 max 233387 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466774.0 ave 466774 max 466774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466774 Ave neighs/atom = 139.25239 Neighbor list builds = 0 Dangerous builds = 0 3352 -11297.322757 eV 2.53421922815596 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03