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

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jul 29 16:00:05 CEST 2009


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.


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