[Q-e-developers] Internal LAPACK and BLAS

[Filippo Spiga]

On 12 Sep 2016, at 01:09, Ye Luo <xw111luoye at gmail.com> wrote:
> export BLAS_LIBS=/soft/libraries/essl/current/essl/5.1/lib64/libesslsmpbg.a
> export LAPACK_LIBS="/soft/libraries/essl/current/essl/5.1/lib64/libesslsmpbg.a /soft/libraries/alcf/current/xl/LAPACK/lib/liblapack.a"

If these are manually defined the configure should skip some tests. But they better be right otherwise... linking problem ;-)


> I get the code compiled by adjusting the lines 1523-1527 to use the legacy ELPA. I read your announcement that it will be deprecated. It should not be a problem.

Recent versions of ELPA have also explicit BG/Q optimizations that can be turn on at compile time (also AVX). You should compile it manually before use it with QE, that the major difference in practice.


> The only big issue is that I must add the -D__OPENMP to get the preprocessing correctly handled by xlf. Without it, the results go wrong.
> I thought __OPENMP was turned on automatically by the compiler when OpenMP was activated but clearly this was not the case for xlf.

Is not there "-D__OPENMP" when "--enable-openmp" is specified? This need a fix. Can you pass me the "install/config.log"?

Tnx!

--
Filippo SPIGA
* Sent from my iPhone, sorry for typos *
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