[Wien] configuring static linking with siteconfig
Laurence Marks
L-marks at northwestern.edu
Tue Oct 31 15:41:18 CET 2017
I agree that you cannot link Scalapack and different versions of mpi (e.g.
openmpi versus impi), the blacs are different.
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.)
On Tue, Oct 31, 2017 at 9:33 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> 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
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.
> tuwien.ac.at>
> > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
> theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIFBA&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Q6Vgp8k1XOuU6scVd5mmvZz1YmYubE
> 5qd9eDgXDOH9g&s=xSQeLsy-LVR66lvZdADYnonOoM0A44mTqV0kKpZScZA&e=
> > <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIFBA&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Q6Vgp8k1XOuU6scVd5mmvZz1YmYubE
> 5qd9eDgXDOH9g&s=xSQeLsy-LVR66lvZdADYnonOoM0A44mTqV0kKpZScZA&e=>
> > SEARCH the MAILING-LIST at:
> > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.
> mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_
> index.html&d=DwIFBA&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Q6Vgp8k1XOuU6scVd5mmvZz1YmYubE
> 5qd9eDgXDOH9g&s=wdlvciFGzC1kPAxeB-rTSyqpzfXnq5o5X9P5ynYqpW4&e=
> > <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.
> ac.at_index.html&d=DwIFBA&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=
> Q6Vgp8k1XOuU6scVd5mmvZz1YmYubE5qd9eDgXDOH9g&s=wdlvciFGzC1kPAxeB-
> rTSyqpzfXnq5o5X9P5ynYqpW4&e=>
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.
> tuwien.ac.at>
> > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
> theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIFBA&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Q6Vgp8k1XOuU6scVd5mmvZz1YmYubE
> 5qd9eDgXDOH9g&s=xSQeLsy-LVR66lvZdADYnonOoM0A44mTqV0kKpZScZA&e=
> > <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIFBA&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Q6Vgp8k1XOuU6scVd5mmvZz1YmYubE
> 5qd9eDgXDOH9g&s=xSQeLsy-LVR66lvZdADYnonOoM0A44mTqV0kKpZScZA&e=>
> > SEARCH the MAILING-LIST at:
> > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.
> mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_
> index.html&d=DwIFBA&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Q6Vgp8k1XOuU6scVd5mmvZz1YmYubE
> 5qd9eDgXDOH9g&s=wdlvciFGzC1kPAxeB-rTSyqpzfXnq5o5X9P5ynYqpW4&e=
> > <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.
> ac.at_index.html&d=DwIFBA&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=
> Q6Vgp8k1XOuU6scVd5mmvZz1YmYubE5qd9eDgXDOH9g&s=wdlvciFGzC1kPAxeB-
> rTSyqpzfXnq5o5X9P5ynYqpW4&e=>
> >
> >
> >
> >
> > --
> > 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
> > equity, www.cfw.org/100-percent <https://urldefense.
> proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwIGaQ&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=eeuHyzBZO4RstDfSc8Xq1IR0xOe89A
> SbgmUgek9Cn9o&s=u9b-Q77QzXNxJjosoG80VVN6R27LU8nbnMa30KugrUs&e= >
> > Co-Editor, Acta Cryst A
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
> theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=eeuHyzBZO4RstDfSc8Xq1IR0xOe89A
> SbgmUgek9Cn9o&s=h0RphHZuKJVOotojyc1cnFIloZCsK2o1B4g1C9jBlqQ&e=
> > SEARCH the MAILING-LIST at: https://urldefense.proofpoint.
> com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-
> 40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=eeuHyzBZO4RstDfSc8Xq1IR0xOe89A
> SbgmUgek9Cn9o&s=z98ckSTtg9UUs-oj0yMM67WL1Rtwdgwm1HJdz9J8WFc&e=
> >
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> 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:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.
> wien2k.at&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=eeuHyzBZO4RstDfSc8Xq1IR0xOe89A
> SbgmUgek9Cn9o&s=rfwUfk0idaDm625e_m3LIs2MoRZFC1RVIa4xgErl7Ow&e=
> WWW: https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.
> tuwien.ac.at_TC-5FBlaha&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=
> eeuHyzBZO4RstDfSc8Xq1IR0xOe89ASbgmUgek9Cn9o&s=t_fkl86nKElQ_lYkAM0Xe3_V_L-
> 3A6m0deXBiL5FVQc&e=
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
> theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=eeuHyzBZO4RstDfSc8Xq1IR0xOe89A
> SbgmUgek9Cn9o&s=h0RphHZuKJVOotojyc1cnFIloZCsK2o1B4g1C9jBlqQ&e=
> SEARCH the MAILING-LIST at: https://urldefense.proofpoint.
> com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-
> 40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=eeuHyzBZO4RstDfSc8Xq1IR0xOe89A
> SbgmUgek9Cn9o&s=z98ckSTtg9UUs-oj0yMM67WL1Rtwdgwm1HJdz9J8WFc&e=
>
--
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171031/d8ba61b5/attachment.html>
More information about the Wien
mailing list