[Pw_forum] Example 12

Miguel Martínez miguel.martinez at ehu.es
Thu Dec 2 10:14:49 CET 2010

Dear Paul,

Although this comes with a ton of delay, may I ask you with blas
libraries are you using? I just remembered that Ubuntu (and Debian!)
had a bug in the distributed Atlas libraries, affecting at least one
single precision operation. Maybe some of the double precision
operations are also affected:


Additionally, the atlas libraries distributed with Ubuntu <= 10.04 and
Debian Stable, which are the ones affected by this bug, are also quite
old, 3.6.0, and may suffer from old, already fixed, bugs.

As an alternative, you may want to try GotoBLAS, which is now a BSD
library. The q-e binaries on my laptop are built with that library.
Maybe others here have experience using that library. Link:




On Sun, 14 Nov 2010 22:32:12 +0100 Paolo Giannozzi
<giannozz at democritos.it> wrote:
> On Nov 13, 2010, at 21:02 , W2AGZ wrote:
> >      from gep_x : error #        38     error on zggev
> >
> > I smell a fortran compiler problem here
> >
> it might also be a library problem: zggev is a lapack routine,
> and sometimes machine-optimized lapack do not work as
> expected. That error used to be quite frequent in the past.
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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Dr. Miguel Martinez Canales
   Department of Physics & Astronomy
   University College London
   Gower Street, London, WC1E 6BT (UK)
Fax:  +44 207 679 0595
Tlf:  +44 207 678 3476

 "If you have an apple and I have an apple and
 we exchange these apples then you and I will
 still each have one apple. But if you have an
 idea and I have an idea and we exchange these
 ideas, then each of us will have two ideas."

 George Bernard Shaw 

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