[gmx-developers] regressiontests don't test tabulated coulomb kernels
Mark.Abraham at anu.edu.au
Wed Jul 29 16:09:12 CEST 2009
Berk Hess wrote:
> coulombtype=switch uses the tabulated Coulomb kernels.
Oh. I guess that's OK, then. I've never known anything about switched
> Mark Abraham wrote:
>> 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
>> 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.
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