Green-Kubo Simple Generic OpenSource Code/Software?

LAMMPS LAMMPS General Discussion
1

Hi All,

I’m looking for a simple code to post process MD results in the form of the flux please, such as in Python. The flux values (J) will be in a file in the form of a vector: timestep xflux yflux zflux (or xy xz yz for pressure). I have tried to google this but nothing really found yet.

The flux are the terms in the G-K (Green-Kubo) integral (of the autocorrelation) for example heat flux
integral {<J(0).J(t)>} from 0 to infinity

There are coefficients here of course. The flux J could be the heat flux, pressure/stress flux or ionic electrical flux. I’m looking do do the calculation in general to determine the thermal conductivity, viscosity and ionic electrical conductivity.

I have been using these flux values in SporTran, but would like to validate the results using standard G-K analysis. Something for a general/generic G-K.

Advice is of course much appreciated.

Many thanks,
Anton

2

LAMMPS can do this kind of analysis directly as part of the simulation: 8. Howto discussions — LAMMPS documentation

If you are looking for a post-processing tool, you should look at the tools listed here: Pre/Post Processing Tools for use with LAMMPS

3

Did you find any solution for this? please help.

4

Hi Sandip, did you see my recent reply to a subsequent query you sent? Sorry for the delay/s. It was as follows:

Have a look at the Sportran code, if I understand what you’re trying to do, then this is exactly that. I believe a game changer in terms of using the flux - heat and stress/pressure flux, though I wonder whether electric yields the Nernst-Einstein approx. I’ve been using it quite a while now.

Ercole et al such as these papers
DOI: 10.1038/s41598-017-15843-2 (Nature Sci Reports)
https://doi.org/10.1016/j.cpc.2022.108470
etc

All the best,
Anton