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

[Steffen Möller]

On 09/14/2011 11:06 PM, Michael Banck wrote:
> 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.

Right. The local rebuild makes sense, indeed. Just wildly brainstorming,
would someone mind a gromacs-build-cuda package that apt-get sources gromacs
builds it with those DEB_BUILD_OPTIONS? That is a bit wild, no?

My only motivation is the visibility of that cuda variant with apt-cache search.
A wiki.debian.org page together with Michael's suggestion would also do, except
for the visibility within Debian.

I'll start with ordering the machine and then come back to it.

Many thanks

Steffen