[Q-e-developers] Internal LAPACK and BLAS

[Ye Luo]

Hi Filippo,

I created a clean folder and redid the configure.
The config.log is attached.
Thanks,
Ye

===================
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-09-12 0:54 GMT-05:00 Filippo Spiga <filippo.spiga at quantum-espresso.org>
:

> 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/libess
> lsmpbg.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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>
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