[gmx-developers] Problem with external LAPACK and DOUBLE

[David van der Spoel]

Hi,

a problem has surfaced in the normal modes tests with the combination of 
DOUBLE precision and external LAPACK. Turning off external LAPACK and 
BLAS removes the error.

That leads me to the question which LAPACK should be regarded as the 
reference code, the internal one or an external library? Which one in 
that case?

https://redmine.gromacs.org/issues/2844

Cheers,
-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se