[Q-e-developers] Compilation of QE with PGI 15

Tue Jun 7 15:11:24 CEST 2016

Hi Paolo,

We did not manage to fix the generation of the configure file using the
autotools.

In the meantime, we manually fixed our testfarm by not performing
./install/refresh-configure.sh and just remove the -C in the CPP line using
awk.

There is another issue with the configure.

The configure script fails to correctly set the include path for the
external fft libraries automatically.

We therefore had to add another step in the testfarm that manually set in
the make.sys:

MANUAL_DFLAGS = -I/home/farm2/local/fftw3_pgi1507/include

This issue appears regardless of the compiler.

Best,

Samuel and Martin.

On 6 June 2016 at 21:03, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

> Maybe this (from install/m4/x_ac_qe_mpif90.m4) is no longer true?
>
> # check serial Fortran 90 compiler. This must be done before performing
> # the check for the parallel compiler (section below) because option
> # --disable-parallel will do very strange things otherwise. The reason
> # seems to be that autoconf does not repeat all tests for the second
> # occurrence of AC_PROG_FC. So the first occurrence is the one that
> # must always be performed, the second is optional. PG & CC sep.2006
>
> # use F90 if set
> if test "$f90" = "" ; then f90="$try_f90" ; fi
> AC_PROG_FC($f90)
> f90=$FC
> AC_FC_SRCEXT(f90)
>
> There is a lot of obsolete stuff in configure that should be removed.
>
> Paolo
>
> On Mon, Jun 6, 2016 at 7:05 PM, Martin Schlipf <martin.schlipf at gmail.com>
> wrote:
> > Investigating a bit more, I think the issue is related to autoconf.
> > Since version 2.64, autoconf expands commands before the file that
> > requires them
> >
> http://www.gnu.org/software/autoconf/manual/autoconf.html#Expanded-Before-Required
> >
> > In this particular case, AC_PROG_FC is expanded before the rest of
> > X_AC_QE_MPIF90. As a consequence there is a large additional part in the
> > code directly after
> > # Checking MPIF90...
> > but before the search for the compilers with try_f90.
> >
> > The problem is that the additional parts include a different search for
> > a compiler with a different order. Instead of ifort, pgf90, nagfor, ...,
> > gfortran, it checks for gfortran first. Hence, it doesn't come to the
> > point where it would check for pgf90.
> >
> > I don't know how to fix the issue in autoconf, but one can delete the
> > additional lines in the resulting configure file and then the PGI
> > compiler works.
> >
> > -Martin
> >
> > On 06/06/16 13:43, Paolo Giannozzi wrote:
> >> The configure file currently on svn was updated in rev.12409. The only
> >> changes to configure since rev.12409 are
> >>    rev. 12416: removal of "-C" from cppflags (required by PGI compiler)
> >>    rev. 12419: proposed by David Strubbe: see
> >> https://www.mail-archive.com/pw_forum%40pwscf.org/msg28594.html
> >> I don't know if the latter is responsible for the change of behavior
> >> you observe. Please try "svn update -r 12416 configure.ac
> >> m4/x_ac_qe_f90.m4   m4/x_ac_qe_mpif90", refresh configure, report.
> >> What is "configure.new" good for, by the way?
> >>
> >> Paolo
> >>
> >> On Mon, Jun 6, 2016 at 12:29 PM, Martin Schlipf
> >> <martin.schlipf at gmail.com> wrote:
> >>> Dear Filippo,
> >>>
> >>> we thought for some time that it was working with the added
> >>> refresh-configure step. But now we realized that the refresh-configure
> step
> >>> leads to gfortran being used instead of the PGI compiler. We also
> found out
> >>> that the reason the NAG compiler doesn't work is the same as for the
> PGI
> >>> compiler, i.e., the cpp -P -C choice in the make.sys file.
> >>>
> >>> We don't understand why the PGI compiler is not chosen after
> >>> refresh-configure, so we provide the changed configure and the
> reference
> >>> configure file so that you may have a look.
> >>>
> >>> Best regards
> >>> Martin & Samuel
> >>>
> >>>
> >>> On 24/05/16 17:35, Filippo SPIGA wrote:
> >>>> On May 24, 2016, at 4:39 PM, Samuel Poncé <samuel.pon at gmail.com>
> wrote:
> >>>>> Can I run the script ./refresh-configure.sh and commit to the trunk?
> >>>> Yeah, it is not a problem.
> >>>>
> >>>> My personal suggestion is that if you need a refresh configure for
> your
> >>>> BuildBot then it is more flexible for you to add an additional step
> in the
> >>>> BuildBot itself. Very trivial thing to do, I did it to generate
> snapshots:
> >>>> http://qe-forge.org:8010/builders/QE-FORGE%20%28PACKAGING%29/builds/6
> >>>>
> >>>> --
> >>>> Mr. Filippo SPIGA, M.Sc.
> >>>> Quantum ESPRESSO Foundation
> >>>> http://www.quantum-espresso.org ~ skype: filippo.spiga
> >>>>
> >>>> *****
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> >>>
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> >
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>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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-- 

------------------------------------------------------------------------------------------------
    Dr. Samuel Poncé
    Department of Materials
    University of Oxford
    Parks Road
    Oxford OX1 3PH, UK

    Phone: +44 1865 612789
    email: samuel.ponce at materials.ox.ac.uk  <fabio.caruso at materials.ox.ac.uk>
    web: http://giustino.materials.ox.ac.uk/index.php/Site/SamuelPonc%e9
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