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

[Mirco Wahab]

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.

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).

Thanks & Regards

M.

==>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: 4.6-GPU-dev-20120301-d16fc.diff
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20120305/5656bc83/attachment.ksh>