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

[Berk Hess]

Only cut-off, reaction-field (not reaction-field-zero) and Buckingham
are analytic,
everything else is tabulated.

Berk

Mark Abraham wrote:
> Berk Hess wrote:
>> Hi,
>>
>> coulombtype=switch uses the tabulated Coulomb kernels.
>
> Oh. I guess that's OK, then. I've never known anything about switched
> Coulomb :-)
>
> Mark
>
>> 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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>>
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