[lammps-users] thermal conductivity calculation using Green-Kubo relations

Dear lammps users,

I've attached slightly modified style.h file. I added compute_hf.h to it
and compute_hf.cpp, computer_hf.h files. I've used compute_group_group.cpp
as a prototype, as soon as it has cycle over pairs in it.

It should be compiled

make yes-dpd,

- it uses velocities of ghost atoms.

I've also attached input file for Ar computation with two temperatures
(in comment).
the results could be compared with results presented in chapter 2.18
of S. Yip (ed.), Handbook of Materials Modeling, 763–771. c 2005
Springer. Printed in the Netherlands.
I've deleted first 1000 iterations and calculated averaged values over
20000 samples with 50 steps shift.

Known problems:

1) It's working with pair potentials only,

2) I do no know how to include long-ranged part of Coulomb interaction.

I would really appreciate any comments and suggestions ...


in.lj (674 Bytes)

compute_hf.h (1.56 KB)

compute_hf.cpp (9.93 KB)

style.h (9.26 KB)