Dear all,
The Green-Kubo formula in LAMMPS is used to determine the thermal conductivity of a single component system, i.e. single phase homogeneous system. example Ar.
For the multi-component system (nanofluid), the enthalpy term has to be subtracted from the convective term to get significant results according to the attached paper. The new GK formula for the multi component system:
where,
h_alpha is:
I tried to make changes in the file (compute heat/flux.cpp) to code this h_alpha term but specifically I am facing difficulty in incorporating the summation of ‘rij.Fij’ term i.e. distance *force in h_alpha term. Please guide me from which class file should I get those terms present in h_alpha.
Also,I wanted to know how to debug the code. Any kind of help is highly appreciated
Thanks !
Dear all,
I tried to make changes in the file (compute heat/flux.cpp) to code this
h_alpha term but specifically I am facing difficulty in incorporating the summation
of 'rij.Fij' term i.e. distance *force in h_alpha term. Please guide me
from which class file should I get those terms present in h_alpha.
that information is not available outside the inner loops of (pairwise
additive) pair styles. for manybody potentials, it never exists explicitly,
for pairwise additive potentials, you could consider writing a new compute
style similar to ones in the USER-TALLY package.
Also,I wanted to know how to debug the code. Any kind of help is highly
appreciated
teaching people how to debug software is _far_ outside the scope of this
mailing list. in fact, how to debug is a skill you should have best
acquired while learning how to program and *before* trying to modify a
large software package.
axel.
Dear All,
I have made the significant changes in the compute heat/flux file by incorporating enthalpy flux into it. The problem I am facing now is to use the new compute for the thermal conductivity. I copied the new file in src folder but unable to recompile LAMMPS. Please tell me how to recompile LAMMPS on my personal desktop so that I can use the new compute heat/flux command. Thanks!!
Unable to recompile how? And why?
How did you compile lammps in the first place?
Axel