heat flux calculation

Hi everybody,

In compute heat/flux command it makes the calculation using kinetic energy,
potential energy and stress terms; however, I want to compute heat flux
without considering kinetic energy term to see convection effect. I tried to
make this term 0 but I couldn’t do it as compute heat/flux command requires
those term as a compute value(c_). Anyone know how to do it?

i haven't looked at the implementation, so please take this with a
large grain of salt, but you could try defining a per atom compute
using property/atom that returns a property you know to be zero for
all atoms and pass that compute id.


Hi Tolga,

I’ll attach a compute_heat_flux with vector length 12, 3 total+9 components. You could use it directly or for inspiration.

It also adds a partial enthalpy keyword that might be useful for multi-component green-kubo. The syntax is the atom type and the corresponding averaged potential, kinetic and virial terms.

compute myFlux all heat/flux myKE myPE myStress penthalpy …



compute_heat_flux.cpp (6.56 KB)

compute_heat_flux.h (1.07 KB)