[Wien] lapw0_mpi hangs

[Laurence Marks]

It is hard to know for certain. Have you checked the mailing list,
e.g. search on openmpi? There are several possibilities, see for
instance http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013455.html
one being incompatible versions of openmpi/mpif90 and/or fftw (which
fftw are you using?). Unfortunately openmpi can be a bit tricky and
can go into an infinite loop. Which version of Wien2k are you using?
Version 10.1 has some error handlers to try and prevent this, but if
you are running an earlier version...

On Mon, Jan 31, 2011 at 4:57 AM, Markus Kaukonen <markus.kaukonen at iki.fi> wrote:
> Dear Wien2k,
>
> I have compiled parallel wien2k in a following environment: (intel11
> and openmpi1.4.3)
>  Currently Loaded Modulefiles:
>  1) gcc/4.4.3                      5) openmpi/1.4.3
>  2) binutils/2.20                  6) PrgEnv-intel/11.1.064
>  3) intel/11.1.064
>  4) acml/ifort/4.3.0
>
> Problem is that parallel version of lapw0 (that is lapw0_mpi) produces
> about 92% of the output compared to the serial version
> (files case.output0000 and case.output0)
> and thereafter nothing happens (though CPU time runs and processes are alive).
> Serial lapw0 runs in 2 minutes and a 4 prosessor parallel job does not
> finish in one hour.
> The first MISSING line in the parallel output file is:
>  SELECTED FOURIERCOEFF. OF V-XC
>
>
> I'm happy to provide more info, but really don't know howto proceed here.
> Files I get are:
> -rw-r--r-- 1 mkaukone markau     1041 Jan 31 12:45 :log
> -rw------- 1 mkaukone markau     1164 Jan 31 12:45 lapw0.def
> -rw------- 1 mkaukone markau      336 Jan 31 12:45 :parallel_lapw0
> -rw------- 1 mkaukone markau       15 Jan 31 12:45 lapw0.error
> -rw------- 1 mkaukone markau        0 Jan 31 12:45 gra44half.vspup
> -rw------- 1 mkaukone markau      397 Jan 31 12:45 gra44half.dayfile
> -rw------- 1 mkaukone markau        0 Jan 31 12:45 gra44half.vspdn
> -rw------- 1 mkaukone markau        0 Jan 31 12:45 gra44half.vnsup
> -rw------- 1 mkaukone markau        0 Jan 31 12:45 gra44half.vnsdn
> -rw------- 1 mkaukone markau      532 Jan 31 12:45 gra44half.scf0
> -rw------- 1 mkaukone markau   830693 Jan 31 12:46 gra44half.output0000
>
>  lapw0.error has contents:
> Error in LAPW0
>
>
> There also seems to be some memory problems with lapw1... But hope to
> settle lapw0 first.
>
> Terveisin, Markus
>
> --
> --www=http://www.iki.fi/markus.kaukonen
> --Markus.Kaukonen at iki.fi
> --office: N102 Nano building FIN-02015 TKK
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.