diff --git a/examples/wall/in.wall.flow b/examples/wall/in.wall.flow new file mode 100644 index 0000000000..59d1b99eda --- /dev/null +++ b/examples/wall/in.wall.flow @@ -0,0 +1,79 @@ +variable nrun equal 10000 +variable dump_count equal 10 + +variable nwall equal 4 +variable w1 equal 67 +variable w2 equal 71 +variable w3 equal 75 +variable w4 equal 79 + +variable x_cylinder equal 20 +variable y_cylinder equal 17 +variable r_cylinder equal 4 + +variable MASS equal 1 +variable TEMP equal 0.4 +variable VFLOW equal 0.5 + +units lj +atom_style atomic + +lattice fcc 0.3 +region sim_box block 0 84 0 34 0 10 + +boundary p p p + +create_box 2 sim_box +region reg_cylinder cylinder z ${x_cylinder} ${y_cylinder} ${r_cylinder} EDGE EDGE + +create_atoms 1 box + +## setup obstacle ## +group g_obst region reg_cylinder +group g_flow subtract all g_obst +set group g_obst type 2 + +mass 1 ${MASS} +mass 2 ${MASS} + +velocity g_flow create ${TEMP} 4928459 rot yes dist gaussian +velocity g_obst set 0.0 0.0 0.0 + +pair_style lj/cut 1.122462 +pair_coeff 1 1 1.0 1.0 +pair_coeff 1 2 1.0 1.0 +pair_coeff 2 2 1.0 1.0 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 g_flow nve +fix 2 g_flow wall/flow x ${VFLOW} ${TEMP} 123 ${nwall} ${w1} ${w2} ${w3} ${w4} + +variable dump_every equal ${nrun}/${dump_count} +variable thermo_every equal ${dump_every} +variable restart_every equal ${nrun}/10 + +##### uncomment for grid aggregation ##### +#variable gr_Nx equal 42 +#variable gr_Ny equal 17 +#variable gr_Nz equal 1 +#variable gr_Nevery equal ${dump_every} +#variable gr_Nrepeat equal 1 +#variable gr_Nfreq equal ${dump_every} +#fix 3 g_flow ave/grid ${gr_Nevery} ${gr_Nrepeat} ${gr_Nfreq} ${gr_Nx} ${gr_Ny} ${gr_Nz} vx vy vz density/mass norm all ave one +#compute ct_gridId g_flow property/grid ${gr_Nx} ${gr_Ny} ${gr_Nz} id +#dump dmp_grid g_flow grid ${dump_every} grid.lammpstrj c_ct_gridId:grid:data f_3:grid:data[*] +########################################## + +#dump dmp_coord all atom ${dump_every} dump.lammpstrj + +#compute ct_Temp g_flow temp/com +#thermo_style custom step temp epair emol etotal press c_ct_Temp + +#restart ${restart_every} flow.restart + +timestep 0.005 +thermo ${thermo_every} +run ${nrun}