[Q-e-developers] ELPA and QE

[Lorenzo Paulatto]

Hello,
I've just spent several hours trying to compile elpa 2016 on BlueGENE (and
I did not manage...). I'm pretty skeptical about the ability of the average
user to compile it at all on anything else than intel compiler/mpi/mkl, but
this is a common problem, hence I'm not against the change in principle.

On 20 September 2016 at 00:01, Filippo SPIGA <
filippo.spiga at quantum-espresso.org> wrote:

> Dear everyone,
>
> I did several tests in the past days to verify results match between
> SCALAPACK, ELPA 2015, ELPA 2016 and the "custom diagonalization". I
> generated a lot of outputs, I did not compare every single one of them but
> all of those I have been inspected are all good and consistent.
>
> Because the current ELPA library structure, self-detect the ELPA version
> using autoconf is quite complex and I cannot guardantee it works every time
> on every machine. Things need to be simplified a bit on QE side (and as
> consequence rely more on the ability of the user to compile a library for
> his/her own environment).
>
> Instead of support both "2015" API and "2016" API, I suggest to support
> via configure only the 2016 version. I propose the following changes in the
> configure:
> - deprecate generic "--with-elpa"
> - add "--with-elpa-lib=<path>" which point to the directory of the ELPA
> library
> - add "--with-elpa-include=<path>" which point to the directory of the
> ELPA Fortran module
>
> ELPA is enabled ("__ELPA_2016" in DFLAGS) iff both
> "--with-elpa-lib=<path>" (".so" or ".a" library present in <path>) and
> "--with-elpa-include=<path>" ("elpa1.mod" present in <path>) are specified.
> If someone wants to use the "2015" API then it is always possible to edit
> manually make.in ("__ELPA_2016" will continue to exhist in the code).
>
> I am planning to commit changes around Wed or Thu unless there are
> particular objections.
>
> Cheers
>
>
> On Sep 11, 2016, at 2:37 PM, Filippo SPIGA <filippo.spiga at quantum-
> espresso.org> wrote:
> > Dear all,
> >
> > ELPA (Eigenvalue SoLvers for Petaflop-Applications) is a parallel
> eigen-solver library working with QE and provided natively via a
> self-hosted package under "archive/". This package contains a old version
> of ELPA. The latest official ELPA release available on the web adopts
> different routine API (small changes but enought to require a change in the
> code).
> >
> > After some changes in the code, we now support two versions: ELPA
> 2015.11.001 (__ELPA_2015) and ELPA 2016.05.003 (__ELPA_2016). Again, these
> two versions have different routine API and these discrepancies force us to
> maintain two API in the code. It is ugly but it is nothing we can do about.
> >
> > The old ELPA in the code will be deprecated by v6.0 is going to be
> released. I am working on a configure step that transparently detects ELPA
> 2015 versus ELPA 2016. If I fails, I will work around a mechanism that
> allows to pass to the configure both the location of the shared library and
> the location of the Fortran modules associated with it.
> >
> > Stay tuned
> >
> > Cheers
>
> --
> Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.
> org
>
>
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>



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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