[Wien] configuring static linking with siteconfig

Tue Oct 31 15:33:52 CET 2017

SCALAPACK and mpi are interconnected !!!

You cannot statically link scalapack and then dynamically add different 
versions of mpi.

fftw: it is so trivial to copy the fftw libraries into eg. $HOME/libs 
and link them from there ....
And a home-directory is hopefully available on every cluster ....

On 10/30/2017 04:21 PM, Laurence Marks wrote:
> I am going to beg to differ about dynamic versus static compiling. It is
> convenient to have a version that can be ported to other clusters and
> only need dynamic linking of the mpi fabric (i.e. impi or openmpi). Not
> every cluster has up to date (or even working) scalapack!
>
> The same holds for fftw...
>
> It should not be hard to do something like add a "ifndef $SCALAPACK" to
> the Makefiles, for version 17.2 (or 18.1).
>
> (The user is right, except when she is wrong.)
>
>
> On Mon, Oct 30, 2017 at 10:03 AM, Ruh Thomas <thomas.ruh at tuwien.ac.at
> <mailto:thomas.ruh at tuwien.ac.at>> wrote:
>
>     Dear Pavel,
>
>     I looked into static linking with no / minimal changes into the
>     default Makefiles of WIEN2k and I am afraid it is not possible - the
>     suggested workaround by Gavin should not work. At least it did not
>     for me. Mainly because, as Gavin already mentioned, siteconfig_lapw
>     sets all the linking up dynamically.
>     Our point of view in the WIEN-group is that dynamic linking is
>     preferential anyway (especially if you want mpi-parallelism),
>     because the binaries would be rather large.
>
>     In case you absolutely need statically linked ScaLAPACK and/or
>     FFTW-libraries you will have to manually adapt the necessary Makefiles.
>
>     Kind regards
>     Thomas
>
>     ________________________________________
>     Von: Wien <wien-bounces at zeus.theochem.tuwien.ac.at
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> im Auftrag von
>     Gavin Abo <gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu>>
>     Gesendet: Montag, 30. Oktober 2017 12:59
>     An: wien at zeus.theochem.tuwien.ac.at
>     <mailto:wien at zeus.theochem.tuwien.ac.at>
>     Betreff: Re: [Wien] configuring static linking with siteconfig
>
>     In WIEN2k versions older than 17.1, I think the advanced user could
>     directly modify WIEN2k_OPTIONS (or OPTIONS), then run siteconfig to load
>     the file and just do a save to propagate the settings to the Makefiles.
>     I think it might be with the parallel settings that the new
>     auto-generation in siteconfig_lapw changed it so that also no longer
>     works.
>
>     On line 2036 in siteconfig_lapw, there should be:
>
>              set SCALAPACK_LIBNAME = 'mkl_scalapack_lp64'
>
>     Have you tried changing it to:
>
>              set SCALAPACK_LIBNAME = 'ibscalapack.a'
>
>     Similarly, maybe try changing line 2795:
>
>          set fftwlibspara = "-l${FFTW_LIBNAME}_mpi"
>
>     to say
>
>          set fftwlibspara = "-lfftw3_mpi.a"
>
>     On 10/30/2017 3:21 AM, Pavel Ondračka wrote:
>     > Dear Wien2k mailing list,
>     >
>     > what is the recomended way to link Wien2k with static libs using the
>     > siteconfig script? For example when I go to "SCALAPACK Settings" I
>     > would like to link with static libscalapack.a, however I can only set
>     > the SCALAPACKROOT and SCALAPACK_LIBNAME and the final
>     SCALAPACK_LIBS is
>     > autogenerated to link with a dynamical library. Is there a way to edit
>     > the SCALAPACK_LIBS and link with a static library without editing the
>     > generated makefiles manually? BTW similar problems is with fftw
>     > settings...
>     >
>     > Best regards
>     > Pavel Ondračka
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>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
> <http://www.numis.northwestern.edu> ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu>
> Partner of the CFW 100% program for gender
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> Co-Editor, Acta Cryst A
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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