[gmx-developers] Re: GROMACS 4.6 pre-release: new algorithms, parallelization schemes, & GPU acceleration

[Berk Hess]

On 03/05/2012 10:32 PM, Mirco Wahab wrote:
> Am 05.03.2012 22:15, schrieb Berk Hess:
>> I replaced 3 erf/erfc entries with gmx_erf. I assume there were three?
>
> There were more, iirc. The changes are attached.
>
Thanks.
> I'd very happy if anybody could mail me a .zip
> containing a test set (mdp, coords) working
> with the new gpu version. I tested a simple
> box w/MARTINI water and lipids (removed shifted
> and switched potentials - but its just ignores gpu,
> but runs file on cpu (even using -nt 1 -nb gpu).
All you need to add to make the gpu work, if you compiled with gpu 
support is:
to your mdp file:
cutoff-scheme = verlet

Cheers,

Berk
>
> Thanks & Regards
>
> M.
>
> ==>
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20120305/66a4b6ea/attachment.html>