One of the projects of the LAMMPS Code Clinic 2022 is updating sources for external LAMMPS styles or packages and converting them to plugins for easy integration into pre-compiled binary packages.
So if you maintain or know of any such packages or source files, please reply to this post with your suggestion(s), submit an issue with your suggestion in the GitHub repository for plugins or email [email protected]
Of course there is no guarantee that your suggestion will be considered (that primarily depends on the number of participants at the event and how much time they can contribute), that the code must be distributed under a license that allows such modifications, and please also note that code requiring modifications to the core of LAMMPS cannot be converted to plugins.
Does somebody have the latest version of the sources for the “rebomos” pair style and - most importantly - the matching potential file?
The download link at the Penn State website gives me an “Access denied” error, and I could only find some rather old source files attached to some old mailing list message but neither the potential nor any usable example. Judging from the mailing list messages asking about this pair style, this seems to be a popular pair style and thus forward porting it should be worth the effort.
You can find the potential file under the link below.
Almost all values match the original publication or the erratum with corrected parameters. The only differences are for parameters a1 and a3 for both Mo and S.
The epsilon value for S-S interactions is also different. I believe this is an error in the erratum though, as they claimed epsilon for Mo-S was calculated as a geometrical mean, but it isn’t true, unless you use the value for S-S epsilon from the file in the link.
@mkanksi thank you so very much. fortunately, for me the details of the parameters are not relevant. I just need to construct some simple input file so I can check that my porting modifications do not change the behavior of the code. The potential file is particularly important, since I want to update the file reader/parser to a more modern one (like in AIREBO).
The updated REBOMoS pair style is now available in the plugin repository
Not only has it been updated, but I also found some optimization potential by replacing the use of the power function in the evaluation of the spline polynomials with an application of Horner’s rule. Almost 40% faster for my small test.
for my small test.