[gmx-developers] Re: GROMACS 4.6 pre-release: new algorithms, parallelization schemes, & GPU acceleration
hess at kth.se
Mon Mar 5 22:42:27 CET 2012
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.
> 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
to your mdp file:
cutoff-scheme = verlet
> Thanks & Regards
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