I trying to simulate a Flow (Argon Gas,STP) over a Hot ( Pt , T=400K ) Sphere .
Problem : Argon atoms are not at all interacting with Cu atoms . Can anyone please help me identify what the problem is ?
clear
units metal
dimension 3
boundary p p p
atom_style atomic
neighbor 2.0 bin
neigh_modify delay 10 every 10
lattice fcc 10
region rwhole block 0 1000 0 200 0 5 units box # Creating flow
create_box 2 rwhole
mass 1 63.5
mass 2 39.0
lattice fcc 54.288
create_atoms 2 random 5000 987678 rwhole
group whole region rwhole
lattice fcc 3.9200
region rcylndr cylinder z 500 100 30 INF INF units box
region rcylndr1 cylinder z 500 100 35 INF INF units box
group cylndr1 region rcylndr1
group flow subtract whole cylndr1
delete_atoms group cylndr1
lattice fcc 3.9200
create_atoms 1 region rcylndr
group cylndr region rcylndr
group allatoms union cylndr flow
set group flow type 2
set group cylndr type 1
pair_style hybrid eam lj/cut 8.525
pair_coeff * * eam Cu_u3.eam
pair_coeff 1 2 lj/cut 2.872 0.0650
pair_coeff 2 2 lj/cut 3.41 0.01043
compute total flow temp/com #computation for flowing atoms
compute cylndtemp cylndr temp
velocity flow create 273.15 482748 temp total dist gaussian units box
velocity cylndr create 400 482748 temp cylndtemp dist gaussian units box
velocity flow set 0.20 0.0 0.0 sum yes
fix 1 allatoms nve
fix 4 cylndr langevin 400.0 400.0 0.0025 482748
fix_modify 4 temp cylndtemp
timestep 0.00001
thermo 500
thermo_modify temp total
dump 1 all atom 100 sphere1.flow
run 10000000