On Thu, 7 Mar 2013, Szilárd Páll wrote:
On Thu, Mar 7, 2013 at 2:02 PM, Berk Hess <g...@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
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