Change in how AIREBO needs to be called?

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1

Hi,

Until yesterday, I was using the development version of 29 Mar 2019. This worked well.
Today, I patched with the most recent changes dated 30 Apr 2019.

I get a style error using the AIREBO potential.

pair_style hybrid/overlay rebo ilp/graphene/hbn 16.000000

pair_coeff * * rebo CH.airebo C C

Reading potential file CH.airebo with DATE: 2011-10-25

ERROR on proc 0: Potential file does not match AIREBO/REBO style variant (src/MANYBODY/pair_airebo.cpp:3404)

Last command: pair_coeff * * rebo CH.airebo C C

This is how I call it.

pair_style hybrid/overlay rebo ilp/graphene/hbn 16.000000

pair_coeff * * rebo CH.airebo C C

pair_coeff * * ilp/graphene/hbn BNCH.ILP C C

Has anything changed? I imagine so as I notice a lot of changes in the pair_airebo.cpp file on github.

Regards,
Nicolas

2

Yes, for correct REBO, you must now use the file CH.rebo. There are some small differences between these. This got merged into master today.

If you follow the development, you should note the merges and look up the discussion of the corresponding pull requests.

Axel.

3

Got it. Thanks

4

If you see and examples or doc files that we missed when updating for the PR, please file an issue on GitHub. These kind of changes are always tricky and LAMMPS is such a large package, it is easy to overlook necessary updates.

Axel

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