<div dir="ltr">I agree that you cannot link Scalapack and different versions of mpi (e.g. openmpi versus impi), the blacs are different.<div><br><div>However, one can (I have several times) do a static link of Scalapack and then use different versions of impi, different infiniband drivers etc on different clusters. I have also done the same for openmpi. While there can be advantages to doing a fresh compile on every different cluster, in many (most) cases one can avoid this in my experience. (This can avoid broken OS.)</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Oct 31, 2017 at 9:33 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">SCALAPACK and mpi are interconnected !!!<br>
<br>
You cannot statically link scalapack and then dynamically add different<br>
versions of mpi.<br>
<br>
fftw: it is so trivial to copy the fftw libraries into eg. $HOME/libs<br>
and link them from there ....<br>
And a home-directory is hopefully available on every cluster ....<br>
<br>
<br>
On 10/30/2017 04:21 PM, Laurence Marks wrote:<br>
> I am going to beg to differ about dynamic versus static compiling. It is<br>
> convenient to have a version that can be ported to other clusters and<br>
> only need dynamic linking of the mpi fabric (i.e. impi or openmpi). Not<br>
> every cluster has up to date (or even working) scalapack!<br>
><br>
> The same holds for fftw...<br>
><br>
> It should not be hard to do something like add a "ifndef $SCALAPACK" to<br>
> the Makefiles, for version 17.2 (or 18.1).<br>
><br>
> (The user is right, except when she is wrong.)<br>
><br>
><br>
> On Mon, Oct 30, 2017 at 10:03 AM, Ruh Thomas <<a href="mailto:thomas.ruh@tuwien.ac.at">thomas.ruh@tuwien.ac.at</a><br>
> <mailto:<a href="mailto:thomas.ruh@tuwien.ac.at">thomas.ruh@tuwien.ac.<wbr>at</a>>> wrote:<br>
><br>
> Dear Pavel,<br>
><br>
> I looked into static linking with no / minimal changes into the<br>
> default Makefiles of WIEN2k and I am afraid it is not possible - the<br>
> suggested workaround by Gavin should not work. At least it did not<br>
> for me. Mainly because, as Gavin already mentioned, siteconfig_lapw<br>
> sets all the linking up dynamically.<br>
> Our point of view in the WIEN-group is that dynamic linking is<br>
> preferential anyway (especially if you want mpi-parallelism),<br>
> because the binaries would be rather large.<br>
><br>
> In case you absolutely need statically linked ScaLAPACK and/or<br>
> FFTW-libraries you will have to manually adapt the necessary Makefiles.<br>
><br>
> Kind regards<br>
> Thomas<br>
><br>
> ______________________________<wbr>__________<br>
> Von: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.<wbr>theochem.tuwien.ac.at</a>>> im Auftrag von<br>
> Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a> <mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>><br>
> Gesendet: Montag, 30. Oktober 2017 12:59<br>
> An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.<wbr>tuwien.ac.at</a>><br>
> Betreff: Re: [Wien] configuring static linking with siteconfig<br>
><br>
> In WIEN2k versions older than 17.1, I think the advanced user could<br>
> directly modify WIEN2k_OPTIONS (or OPTIONS), then run siteconfig to load<br>
> the file and just do a save to propagate the settings to the Makefiles.<br>
> I think it might be with the parallel settings that the new<br>
> auto-generation in siteconfig_lapw changed it so that also no longer<br>
> works.<br>
><br>
> On line 2036 in siteconfig_lapw, there should be:<br>
><br>
> set SCALAPACK_LIBNAME = 'mkl_scalapack_lp64'<br>
><br>
> Have you tried changing it to:<br>
><br>
> set SCALAPACK_LIBNAME = 'ibscalapack.a'<br>
><br>
> Similarly, maybe try changing line 2795:<br>
><br>
> set fftwlibspara = "-l${FFTW_LIBNAME}_mpi"<br>
><br>
> to say<br>
><br>
> set fftwlibspara = "-lfftw3_mpi.a"<br>
><br>
> On 10/30/2017 3:21 AM, Pavel Ondračka wrote:<br>
> > Dear Wien2k mailing list,<br>
> ><br>
> > what is the recomended way to link Wien2k with static libs using the<br>
> > siteconfig script? For example when I go to "SCALAPACK Settings" I<br>
> > would like to link with static libscalapack.a, however I can only set<br>
> > the SCALAPACKROOT and SCALAPACK_LIBNAME and the final<br>
> SCALAPACK_LIBS is<br>
> > autogenerated to link with a dynamical library. Is there a way to edit<br>
> > the SCALAPACK_LIBS and link with a static library without editing the<br>
> > generated makefiles manually? BTW similar problems is with fftw<br>
> > settings...<br>
> ><br>
> > Best regards<br>
> > Pavel Ondračka<br>
> ______________________________<wbr>_________________<br>
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><br>
><br>
><br>
> --<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought", Albert Szent-Gyorgi<br>
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<br>
--<br>
<br>
P.Blaha<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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