# 2-d LJ flow simulation dimension 2 boundary p p p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice sq 0.8 region box block -80 120 0 30 -0.25 0.25 create_box 1 box create_atoms 1 box mass 1 1.0 # LJ potentials pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 2.5 # define groups region region_sphere cylinder z 15 15 7.5 -0.25 0.25 group group_sphere region region_sphere delete_atoms group group_sphere #define fix langevin region variable x_langevin atom "(x >= 117.39357) && (x <= 134.1636)" #134.1636 = 1.11806*120 117.39357=1.11806*105 group group_langevin variable x_langevin group group_other subtract all group_langevin # initial velocities compute T_flow all temp/com compute T_other group_other temp/com compute T_langevin group_langevin temp velocity all create 2.5 482748 temp T_flow # langevin region fix 1 group_langevin nve fix 2 group_langevin langevin 2.5 2.5 0.03 101325 # 0.03 = 10 * timestep fix_modify 2 temp T_langevin #other region fix 3 group_other nvt temp 2.5 2.5 0.3 fix_modify 3 temp T_other fix 4 group_other addforce 0.1 0.0 0.0 fix 5 all indent 10 cylinder z 15 15 7.0 fix 6 all ave/spatial 1 20000 20000 x lower 0.025 vx vy fx fy units reduced ave window 3 file velocity.profile.x fix 7 all ave/spatial 1 20000 20000 x lower 0.025 y lower 0.05 vx vy fx fy units reduced ave window 3 file velocity.profile.xy fix 8 all enforce2d # Run timestep 0.003 thermo 5000 thermo_modify temp T_flow dump 2 all image 10000 image.*.jpg type type size 1536 512 zoom 5 adiam 2 dump_modify 2 pad 5 run 1000000