On Thu, 7 Mar 2013, Szilárd Páll wrote:
On Thu, Mar 7, 2013 at 2:02 PM, Berk Hess wrote:
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 librar
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
> Date: Thu, 7 Mar 2013 14:54:39 +0200
> From: eyurt...@abo.fi
> To: gmx-users@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:
>
> >
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 t
large systems.
Even then, our built-in code is not bad.
Cheers,
Berk
> Date: Thu, 7 Mar 2013 11:27:27 +0200
> From: eyurt...@abo.fi
> To: jungh...@votca.org
> CC: gmx-users@gromacs.org
> Subject: [gmx-users] Re: [gmx-developers] Gromacs 4
On Wed, 6 Mar 2013, Christoph Junghans wrote:
I had a another look at the issue and I guess cmake's blas detention
is a bit flaky, when it comes to static libraries.
You are using liblapack.a, which has no link information, with
liblapack.so it should have worked.
Anyhow, thanks for reporting th
2013/3/6 Evren Yurtesen IB :
> Hi Christoph,
>
> I thought problems in the compilation is more related to devs than users.
> But I sure can send mail first to users list in future.
Thanks.
>
> I used the following to get it working.
>
> mkdir build_cmake
> cd build_cmake
> cmake .. -DCMAKE_INSTALL
Hi Evren,
please post these kind of questions on the users list as they are not
really related to the development of gromacs.
Concerning your question below, can you please post your cmake
configure command line?
Christoph
2013/3/6 Evren Yurtesen IB :
> Sorry for the double post. I tried to pos
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