Lammps Version

sogol · August 9, 2024, 2:32pm

Hello everyone,

I am wondering which version of LAMMPS has both XRD and core-shell packages together?

akohlmey · August 9, 2024, 2:35pm

Both packages have been available in LAMMPS for a very long time, i.e. about 10 year or so.

sogol · August 9, 2024, 2:38pm

I was using lammps/7Feb2024 and it has no XRD package then I used lammps/7Aug19/b3 and it does not have the core shell package. I mean I faced an unrecognized pair style command buck/coul/long/cs is a part of core-shell package which is not enabled in this lammps binary.

simongravelle · August 9, 2024, 2:40pm

Was your LAMMPS version built with the DIFFRACTION package?

From the compute_xrd page:

This compute is part of the DIFFRACTION package. It is only enabled if LAMMPS was built with that package.

sogol · August 9, 2024, 2:42pm

I am not sure how it could be done ?

simongravelle · August 9, 2024, 2:43pm

You can take a look on the Build_package page.

sogol · August 9, 2024, 2:44pm

Thanks a lot.

akohlmey · August 9, 2024, 2:45pm

That means the package is available in the source code but was not included when compiling LAMMPS. This is a local installation issue and not a problem for the forum.