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

[Evren Yurtesen IB]

On Thu, 7 Mar 2013, Szilárd Páll wrote:

> On Thu, Mar 7, 2013 at 2:02 PM, Berk Hess <gmx3 at hotmail.com> 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 library should not complicate the
>> configure stage of Gromacs.
>>
>
> I guess Evren assumed that GROMACS has an explicit dependency on an
> external linear algebra library.
>
> To be concrete, you can simply use the GROMACS internal linear algebra code
> by setting -DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF.
>
> --
> Szilárd
>
> PS: This issue sounds like a valid reason to consider switching external
> BLAS/LAPACK off by default.

I actually saw that the configure said it will use internal blas/lapack. I 
also understand that the blas/lapack is not very relevant for gromacs. But 
none of these mean there is not a problem. (which is probably easy to fix 
anyway).

In either case, I reported it so developers can be informed and I dont 
mind if it is fixed or not. But thanks for the feedback and information 
given.

Thanks
Evren