[Wien] Error in mpi+k point parallelization across multiple nodes

[Laurence Marks]

To reiterate what everyone else said, you should change your blacs, the
"intelmpi" version only works if you are using impi (I am 98% certain).

Normally this leads to a wierd but understandable error when lapw0/lapw1
initiate the mpi routines, not sure why this did not show up in your case.

On Mon, May 4, 2015 at 12:56 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> On page 131 in the User's Guide for Intel mkl 11.1 for Linux [
> https://software.intel.com/en-us/mkl_11.1_ug_lin_pdf ], it has:
>
> libmkl_blacs_intelmpi_lp64.so => LP64 version of BLACS routines for
> Intel MPI and MPICH2
>
> So -lmkl_blacs_intelmpi_lp64 might also work with MPICH2.
>
>  From the compile settings, it looks like compiler version 11.1 build 46
> is being used, which uses version 10.2 Update 2 of mkl [
>
> https://software.intel.com/en-us/articles/which-version-of-ipp--mkl--tbb-is-installed-with-intel-compiler-professional-edition
> ].
>
> I could not find the mkl system requirements page for 10.2, but for
> 10.3, it has that 10.3 was validated with MPICH2 version 1.3.2p1 [
> https://software.intel.com/en-us/articles/intel-mkl-103-system-requirements
> ].
>
> The MVAPICH2-2.0a that was mentioned as being used is based on
> MPICH-3.0.4 [
>
> http://mvapich.cse.ohio-state.edu/static/media/mvapich/MV2_CHANGELOG-2.1.txt
> ].
>
> It looks like Intel did not validate MPICH3 until about mkl version 11.2
> with MPICH3 version 3.1 [
> https://software.intel.com/en-us/articles/intel-mkl-112-system-requirements
> ].
>
> Fermin, it looks like you provided information from the WIEN2k dayfile
> and error files.  However, are there any error messages in the standard
> output?  For example, standard output should be what you get in a
> terminal after you execute "runsp_lapw -p". However, since clusters
> typically require that calculations be submitted using a job submission
> system, the standard output is usually written instead to a user
> specified file.  On some systems, for example, the calculation isn't
> executed with "runsp_lapw -p" but with "qsub -j oe -o output.log
> myscript.pbs" [ http://arc.it.wsu.edu/UserGuide/Using_Qsub.aspx ], where
> the script file called myscript.pbs would contain a line to execute
> "runsp_lapw -p"  and the standard output would be written to the file
> called output.log.
>
> On 5/4/2015 12:08 AM, Peter Blaha wrote:
> > No !!! (Can use it only if you are using intelmpi).
> >
> > I'm not sure (and it may even depend on the compiler version) which
> > mpi-versions are supported by intel. But maybe try the simplest version
> > -lmkl_blacs_lp64
> >
> > Am 04.05.2015 um 08:03 schrieb lung Fermin:
> >> Is it ok to use -lmkl_blacs_intelmpi_lp64?
> >
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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