[Debichem-devel] GROMACS and GPU support with Debian?

[Michael Banck]

On Wed, Sep 14, 2011 at 01:55:41PM -0700, Nicholas Breen wrote:
> On Mon, Sep 12, 2011 at 03:40:31PM +0200, Steffen Möller wrote:
> > Hello,
> > 
> > there is the OpenMM addition for GROMACS that ships with 4.5 to support
> > CUDA graphics cards. Was there any effort discussed to bring this to
> > Debian? Would the folks behind GROMACS be embracing any such contribution?
> 
> I'd be happy to see it in Debian, but don't have the appropriate hardware to
> test any such packages -- right now the code only supports a small subset [1]
> of nVidia's CUDA-capable CPUs, none of which I own.  OpenMM would also need
> packaging.
> 
> >From the technical side, it shouldn't be difficult to create a gromacs-gpu
> package, though I'm not sure how the split between the existing binary packages
> in main and the new ones in contrib (because of nvidia driver dependency) would
> work.  Duplicate source package?

Good point.

For starters, it might suffice to make it very easy to rebuild gromacs
with CUDA support if the development package is present, or we could
possibly come up with some DEB_BUILD_OPTIONS flag for that, not sure.


Michael