[gmx-developers] regressiontests don't test tabulated coulomb kernels

Berk Hess hess at cbr.su.se
Wed Jul 29 16:02:33 CEST 2009


coulombtype=switch uses the tabulated Coulomb kernels.


Mark Abraham wrote:
> Hi,
> The regression tests in git and gmxtest-4.0.4.tgz on the FTP site
> don't actually test the kernels for tabulated Coulomb interactions,
> i.e. PME. The files kernel/kernel3[0-3][0-4]/grompp.mdp all have
> "coulombtype = switch". I don't know if the error dates back to the
> gmxtest-3 versions, but it seems likely that anybody depending on them
> in the last year or more didn't actually test the accuracy of such
> kernels.
> I'm happy to do some fixing myself and offer it for a git commit, but
> if an official developer wants to take charge of it, that might be
> preferable. It's not much good having an official test set that
> doesn't do its job and isn't backed by the main development team :-)
> I'd file a bugzilla, but that seems to be broken too.
> Mark
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