[Q-e-developers] Internal LAPACK and BLAS

[Ye Luo]

Hi Filippo,

I just tried the new revision and compared it with the 5.3.0 I use daily.
The name conflict can be found by grep _ESSL. I found one in
PW/src/rdiaghg.f90.
I doubt this one is seriously used because it was not protected by
__LINUX_ESSL for BG/Q.
I also noticed that the different implementations for ESSL and LAPACK in
cdiagh.f90 v5.3.0 have been reduced in this new revision.

I build the code with XL C/C++ for Blue Gene/Q Fix Pack 14 (May 2016
Update) for 12.1
export ARCH=ppc64-bgq
export CC=mpixlc_r
export CXX=mpixlC_r
export F90=mpixlf90_r
export FC=mpixlf90_r

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"
export SCALAPACK_LIBS=/soft/libraries/alcf/current/xl/SCALAPACK/
lib/libscalapack.a

./configure --enable-openmp  --with-scalapack --with-elpa

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.

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.

Best,
Ye


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

2016-09-11 16:00 GMT-05:00 Filippo SPIGA <filippo.spiga at quantum-espresso.org
>:

> Dear Ye,
>
> On Sep 11, 2016, at 9:40 PM, Ye Luo <xw111luoye at gmail.com> wrote:
> > Some routines from ESSL have the same names as LAPACK but take different
> arguments. Also ESSL has an incomplete set of LAPACK routines.
> > The right order of linking involves ESSL is ESSL(for part of the LAPACK
> routines), LAPACK, ESSL(for BLAS).
>
> Can you tell us which routines to be exact and can you test the latest
> snapshot?
>
> http://qe-forge.org/snapshots/espresso-r12956-2016-09-11.tar.gz
>
> I will incorporate the way correct linking sequence once you can tell us
> it actually works without issue.
>
> Thanks in advance!
>
> --
> Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.
> org
>
>
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