[gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems...

[Berk Hess]

Hi,

This was only a note, not a fix.
I was just trying to say that what linear algebra library you use for Gromacs is irrelevant in more than 99% of the cases.
But having said that, the choice of library should not complicate the configure stage of Gromacs.

Cheers,

Berk

----------------------------------------
> Date: Thu, 7 Mar 2013 14:54:39 +0200
> From: eyurtese at abo.fi
> To: gmx-users at gromacs.org
> Subject: RE: [gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems...
>
>
>
> On Thu, 7 Mar 2013, Berk Hess wrote:
>
> >
> > Hi,
> >
> > Note that the linear algebra in Gromacs is limited to eigenvalue solving in two analysis tools,
> > the MD engine does not use any (large) linear algebra.
> > So linear algebra library performance is irrelevant, except for the cases where users
> > would want to repeated uses one of the two tools with large systems.
> > Even then, our built-in code is not bad.
> >
> > Cheers,
> >
> > Berk
>
> Hello,
>
> I am not sure what you are suggesting as a fix to the problem? Do you mean
> the support for ATLAS should/will be removed as a fix because it is not
> very useful performancewise (and non-functional) anyway?
>
> Thanks,
> Evren
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