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

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Mon Mar 5 22:32:31 CET 2012

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


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