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 -49.628898 0.0000000) to (17.546465 49.628898 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4644872 5.2240946 5.6928251 Created 304 atoms using lattice units in orthogonal box = (0.0000000 -49.628898 0.0000000) to (17.546465 49.628898 5.6928251) create_atoms CPU = 0.001 seconds 304 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4644872 5.2240946 5.6928251 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -49.628898 0.0000000) to (17.546465 49.628898 5.6928251) create_atoms CPU = 0.001 seconds 306 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 = 5 25 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 6 atoms, new total = 604 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 = 5 25 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) = 7.157 | 7.157 | 7.157 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1968.4521 0 -1968.4521 14650.774 90 0 -2036.6297 0 -2036.6297 -82.211918 Loop time of 0.857476 on 1 procs for 90 steps with 604 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 = -1968.45208200659 -2036.62781059668 -2036.62969884365 Force two-norm initial, final = 118.49104 0.10256530 Force max component initial, final = 40.646844 0.019682255 Final line search alpha, max atom move = 1.0000000 0.019682255 Iterations, force evaluations = 90 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84102 | 0.84102 | 0.84102 | 0.0 | 98.08 Neigh | 0.0026822 | 0.0026822 | 0.0026822 | 0.0 | 0.31 Comm | 0.0078087 | 0.0078087 | 0.0078087 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005967 | | | 0.70 Nlocal: 604.000 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41976.0 ave 41976 max 41976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41976 Ave neighs/atom = 69.496689 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.160 | 7.160 | 7.160 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -2036.6297 0 -2036.6297 -82.211918 9914.7578 92 0 -2036.6319 0 -2036.6319 -11.728971 9913.7108 Loop time of 0.0268661 on 1 procs for 2 steps with 604 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 = -2036.62969884365 -2036.63176276988 -2036.63193084754 Force two-norm initial, final = 4.2039647 0.39351080 Force max component initial, final = 3.2919179 0.35760890 Final line search alpha, max atom move = 0.00047333953 0.00016927043 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025786 | 0.025786 | 0.025786 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020096 | 0.00020096 | 0.00020096 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008791 | | | 3.27 Nlocal: 604.000 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4772.00 ave 4772 max 4772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41984.0 ave 41984 max 41984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41984 Ave neighs/atom = 69.509934 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 = 5 25 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) = 6.791 | 6.791 | 6.791 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2036.6319 0 -2036.6319 -11.728971 Loop time of 2.253e-06 on 1 procs for 0 steps with 604 atoms 177.5% 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 | | 2.253e-06 | | |100.00 Nlocal: 604.000 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4788.00 ave 4788 max 4788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41984.0 ave 41984 max 41984 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 = 41984 Ave neighs/atom = 69.509934 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) = 6.791 | 6.791 | 6.791 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 -2036.6319 -2036.6319 17.533176 99.335511 5.6920817 -11.728971 -11.728971 19.514357 3.0851392 -57.786411 2.6997303 529.40443 Loop time of 2.386e-06 on 1 procs for 0 steps with 604 atoms 209.6% 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 | | 2.386e-06 | | |100.00 Nlocal: 604.000 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4788.00 ave 4788 max 4788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41984.0 ave 41984 max 41984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83968.0 ave 83968 max 83968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83968 Ave neighs/atom = 139.01987 Neighbor list builds = 0 Dangerous builds = 0 604 -2036.63193084754 eV 2.69973027841718 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01