[Wien] "Segmentation fault" in lapw2 program

[Gerhard Fecher]

There are some problems that may come with the LINUX kernel,
it might appear that the 64-bit Kernel for em64t processors
cannot handle the memory correctly. (we just downgraded one computer
from a preinstalled 10.2 to the 10.1 SUSE distribution because of such problems).

In the Release notes of the Intel compiler you may find how to solve the
segmentation fault problem on RedHat distributions (I am just working at home
and do not have access to the file).

Sometimes such things happen because of a problem in the input file, can you just send me
youre structure file and let me know the number of k-points ans spin polarized or not,
I can check whether it runs ok on my computers.

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Laurence Marks
Gesendet: Do 14.06.2007 22:03
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] "Segmentation fault" in lapw2 program

No, this is an environmental variable that needs to be set both for
terminal jobs and for batch jobs. You can edit your .bashrc AND .cshrc
or other initialization scripts. (Some versions of "at" do not pass
environmental variables.)

On 6/14/07, cesar <cesar at unizar.es> wrote:
> Hi,
>
> You mean the KMP_STACKSIZE INTEL(R) extensions to OpenMP environment
> variable?. I d set it to 4m (as Itanium(R) processors).
>
> Maybe, I should set it as 2m (as it is for IA32 processors) and forget I m
> working with an em64t?
>
> Cheers,
> Cesar
>
> -----Mensaje original-----
> De: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks
> Enviado el: jueves, 14 de junio de 2007 20:30
> Para: A Mailing list for WIEN2k users
> Asunto: Re: [Wien] "Segmentation fault" in lapw2 program
>
> Do you have "stacksize unlimited" set? If it works in a smaller case,
> not in a larger one, this may be the problem.
>
> On 6/14/07, cesar <cesar at unizar.es> wrote:
> > Hi,
> >
> > I tried dynamic linking without particular optimizations but no hope.
> >
> > Laurence Marks suggested me to follow step by step the script "x lapw2" by
> > using the compiling flags -g, -CB, -traceback but no hope, too.
> >
> > It has to be the memory problem! you suggested in the PDF file you have in
> > the web.
> >
> > Laurence Marks expect to find some problem executing "x lapw2 -fermi", but
> > it works fine and does not show errors up. However, on continuing the
> > "Segmentation fault" does not disappear, and the "case.dayfile" or
> directly
> > in the command line, this problem does not seem to show up any more
> > information than "Segmentation faul".
> >
> > Have you tried to comment this problem to the intel people in any of INTEL
> > forums?
> >
> > Cheers,
> > Cesar
> >
> > PS: I m just trying to debug the lapw2 by using INTEL tools but I m
> afraid,
> > I m loosing the time...
> >
> > -----Mensaje original-----
> > De: wien-bounces at zeus.theochem.tuwien.ac.at
> > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard
> Fecher
> > Enviado el: sábado, 09 de junio de 2007 7:52
> > Para: A Mailing list for WIEN2k users
> > Asunto: Re: [Wien] "Segmentation fault" in lapw2 program
> >
> > Try to use dynamic linking,
> > I am just testing 10.0 of the compiler, but I don't think that this
> problem
> > changed.
> >
> > Ciao
> > Gerhard
> >
> >
> > -----Ursprüngliche Nachricht-----
> > Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von cesar
> > Gesendet: Do 07.06.2007 11:21
> > An: 'A Mailing list for WIEN2k users'
> > Betreff: [Wien] "Segmentation fault" in lapw2 program
> >
> > To whom may help me,
> >
> >
> > Quite recently, I ve been found the following error in lapw2 program when
> I
> > run the SCF.
> > ------------------------------------------------------------------
> >     start       (Thu Jun  7 11:00:07 CEST 2007) with lapw0 (20/20 to go)
> >
> >     cycle 1     (Thu Jun  7 11:00:07 CEST 2007)         (20/20 to go)
> >
> > >   lapw0       (11:00:07) 12.646u 0.241s 0:12.88 100.0%        0+0k 0+0io
> > 0pf+0w
> > >   lapw1       (11:00:20) 14.442u 0.387s 0:14.85 99.7% 0+0k 0+0io 0pf+0w
> > >   lapw2       (11:00:35) Segmentation fault
> > 0.797u 0.053s 0:00.85 98.8%     0+0k 0+0io 0pf+0w
> >
> > >   stop error
> > ------------------------------------------------------------------
> > (I m using a reduced number of k-points to check the SCF convergence, and
> > the -traceback compiling option is enabled but optimization flag are still
> > enabled)
> > ------------------------------------------------------------------
> >
> > This fault seems to be related with the increment of the number of atoms
> in
> > the unit cell because on decreasing this number the fault disappears (of
> > course for other system).
> >
> > I ve change the compiling dimension NMATMAX from 10000 to 20000 or higher
> to
> > increase the matrixsize of the basis function (the memory should be
> enough,
> > 6 Gb), but lapw2 fails again in the first SCF cycle.
> >
> > Can this problem be associated to the memory limitation of em64t systems
> > above 2Gb? (mentioned in "www.ghfecher.de/Fecher_CompileIntel.pdf",
> section
> > 5.1)
> >
> > Is it possible to fix this problem with a dynamic linking of some
> > libraries?, or Any idea to fix this problem?
> >
> > Sincerely,
> > Cesar de la Fuente
> > cesar at unizar.es
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > PS:
> > -I ve tried to calculate using TEMP option instead TETRA, but nothing.
> > -I ve not installed MPI and SCALAPACK libraries, only the usual Intel and
> > scalapack_wien2k libraries.
> > -I m using ifc 9.0, mkl 8.0 and Linux (RHE4-ud2 for WS). My system is a
> Dual
> > Xeon Pentium with 6Gb of (real) memory.
> >
> > _______________________________________________
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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
> EMM2007 http://ns.crys.ras.ru/EMMM07/
> Commission on Electron Diffraction of IUCR
> www.numis.northwestern.edu/IUCR_CED
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>
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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
EMM2007 http://ns.crys.ras.ru/EMMM07/
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED
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