LAMMPS (22 Jan 2008) # 2-d LJ flow simulation dimension 2 boundary p s p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice hex 0.7 Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 region box block 0 20 0 10 -0.25 0.25 create_box 3 box Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) 1 by 1 by 1 processor grid create_atoms 1 box Created 420 atoms mass 1 1.0 mass 2 1.0 mass 3 1.0 # LJ potentials pair_style lj/cut 1.12246 pair_coeff * * 1.0 1.0 1.12246 # define groups region 1 block INF INF INF 1.25 INF INF group lower region 1 60 atoms in group lower region 2 block INF INF 8.75 INF INF INF group upper region 2 60 atoms in group upper group boundary union lower upper 120 atoms in group boundary group flow subtract all boundary 300 atoms in group flow set group lower type 2 60 settings made for type set group upper type 3 60 settings made for type # initial velocities compute mobile flow temp velocity flow create 1.0 482748 temp mobile fix 1 all nve fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 fix_modify 2 temp mobile # Couette flow velocity lower set 0.0 0.0 0.0 velocity upper set 3.0 0.0 0.0 fix 3 boundary setforce 0.0 0.0 0.0 fix 4 all enforce2d # Poisseuille flow #velocity boundary set 0.0 0.0 0.0 #fix 3 lower setforce 0.0 0.0 0.0 #fix 4 upper setforce 0.0 NULL 0.0 #fix 5 upper aveforce 0.0 -1.0 0.0 #fix 6 flow addforce 0.5 0.0 0.0 #fix 7 all enforce2d # Run timestep 0.003 thermo 500 thermo_modify temp mobile dump 1 all atom 50 dump.flow run 10000 Memory usage per processor = 1.68525 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71071429 0.5223703 571.43371 500 1.0604224 -0.31549525 0 0.4381621 3.006258 571.43371 1000 1 -0.34356865 0 0.36714563 2.9191962 571.43371 1500 1.1738082 -0.382026 0 0.45221625 2.8125373 571.43371 2000 1 -0.42682429 0 0.28389 2.7423533 571.43371 2500 1.0249762 -0.41630229 0 0.31216293 2.8311931 571.43371 3000 1 -0.415763 0 0.29495128 2.6837339 571.43371 3500 1.1483583 -0.44275044 0 0.37340417 2.5003955 571.43371 4000 1 -0.45903245 0 0.25168184 2.5138215 571.43371 4500 1.044392 -0.37885141 0 0.3634129 2.7980973 571.43371 5000 1 -0.45198477 0 0.25872952 2.3725427 571.43371 5500 1.1128857 -0.45615742 0 0.33478637 2.5476457 571.43371 6000 1 -0.44232084 0 0.26839344 2.6421628 571.43371 6500 1.1004439 -0.44788873 0 0.33421246 2.4753882 571.43371 7000 1 -0.44594794 0 0.26476635 2.1411957 571.43371 7500 0.96700164 -0.4037758 0 0.28348608 2.500408 571.43371 8000 1 -0.44011344 0 0.27060085 2.3472773 571.43371 8500 1.0317945 -0.42782829 0 0.30548278 2.6086809 571.43371 9000 1 -0.42662876 0 0.28408553 2.5753183 571.43371 9500 1.0439722 -0.43196226 0 0.3100037 2.4421759 571.43371 10000 1 -0.42551472 0 0.28519957 2.4293664 571.43371 Loop time of 0.571892 on 1 procs for 10000 steps with 420 atoms Pair time (%) = 0.211723 (37.0215) Neigh time (%) = 0.0664635 (11.6217) Comm time (%) = 0.0170681 (2.98451) Outpt time (%) = 0.118025 (20.6376) Other time (%) = 0.158613 (27.7347) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 958 ave 958 max 958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 958 Ave neighs/atom = 2.28095 Neighbor list builds = 986 Dangerous builds = 0