# 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 region box block 0 20 0 10 -0.25 0.25 create_box 3 box create_atoms 1 box 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 region 2 block INF INF 8.75 INF INF INF group upper region 2 group boundary union lower upper group flow subtract all boundary set group lower type 2 set group upper type 3 # 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 # Poiseuille 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 500 dump.flow #dump 2 all image 100 image.*.jpg type type & # zoom 1.6 adiam 1.5 #dump_modify 2 pad 5 #dump 3 all movie 100 movie.mpg type type & # zoom 1.6 adiam 1.5 #dump_modify 3 pad 5 run 10000