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

Paolo Giannozzi p.giannozzi at gmail.com
Sat Jun 11 17:43:21 CEST 2016 

On Tue, Jun 7, 2016 at 3:11 PM, Samuel Poncé <samuel.pon at gmail.com> wrote:

> 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

I am afraid that it is impossible to locate include files in funny
places like the above one. Well-organized OS'es should out include
file for libraries in a place where they are found by default. I think
that configure honors the "FFTW_INCLUDE" environment variable, though

Paolo


> 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
>> >>>>
>> >>>> *****
>> >>>> Disclaimer: "Please note this message and any attachments are
>> >>>> CONFIDENTIAL
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>> >>>> contents
>> >>>> are not to be disclosed to anyone other than the addressee.
>> >>>> Unauthorized
>> >>>> recipients are requested to preserve this confidentiality and to
>> >>>> advise the
>> >>>> sender immediately of any error in transmission."
>> >>>>
>> >>>>
>> >>>> _______________________________________________
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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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>> http://qe-forge.org/mailman/listinfo/q-e-developers
>
>
>
>
> --
>
> ------------------------------------------------------------------------------------------------
>     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
>     web: http://giustino.materials.ox.ac.uk/index.php/Site/SamuelPonc%e9
> ------------------------------------------------------------------------------------------------
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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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