It's worth noting that GROMACS provided a set of regression tests, see http://www.gromacs.org/Downloads .

An easyblock for GROMACS should include a decent sanity check, support for building GROMACS with CUDA, relying on the upcoming CUDA support in the framework, and should also try and build and run the regression tests as part of the build, ideally.

I didn't test it myself but according to documentation one can provide -DREGRESSIONTEST_DOWNLOAD to cmake configuration in order to download the regression tests during the installation procedure. This could be in principle added to easyconfig file as one of cmake options.
Then your system would be ready to run
make check
And sanity check would be then done depending on the output of all tests

I have no "sane" way to do this, in the sense that going for the
regressions would imply risking a failure at configure time (eg. due to
external network down at that moment). Also, it does not map well with the
idea of "prefetching" all the source tarballs from ftp.hpcbios.org in one
go, nor with situations in which the fetch and configure step have to
happen in a very distinct way (I have met HPC sites where this is the case
due to node access policies).

So, AFAIK unless we hack the cmake configuration we have two ways to go
from here:

• add -DREGRESSIONTEST_DOWNLOAD anyway, suffering the above situations
• ignore it all together for now, until we can satisfy the feature request
  in a better way

What do you suggest?

Also, related: should we rewire the CUDA enabled version for goolfc? let's
finalize this...

On Fri, Apr 19, 2013 at 5:01 PM, wjurkowski [email protected]:

I didn't test it myself but according to documentation one can provide
-DREGRESSIONTEST_DOWNLOAD to cmake configuration in order to download the
regression tests during the installation procedure. This could be in
principle added to easyconfig file as one of cmake options.
Then your system would be ready to run
make check
And sanity check would be then done depending on the output of all tests

—
Reply to this email directly or view it on GitHubhttps://github.com//pull/165#issuecomment-16658188
.

This depends on #191 (after @fgeorgatos merges in fgeorgatos#12).

@wjurkowski: The GROMACS easyconfigs now include running the regression test, so it seems like this is ready to merge in (after #191).

I did notice that the CUDA-enabled build (on top of GCC 4.6.4) required 130s for running the 5 tests, while the non-CUDA build (with GCC 4.7.2) required something like 50s. Does that make any sense to you? Have you seen this?

Required toolchain support (easybuilders/easybuild-framework#603 and #191) is there, so this is ready to be merged in.
The first CUDA-enabled build with EasyBuild! \o/