[Wien] Changes in case_xx.def files

Thu Jul 29 15:26:10 CEST 2010

Hm, interesting, something else to try. About the two hours for the lapw1
cycle, it was mostly because I had mistyped RKMAX. For some weird reason I
had placed 9 instead of 7.5... Now that I replaced it by 7.5, and performed
ipo in the compilation, the time went down to 35 minutes on the slowest
nodes. Thanks for the tip for TMPDIR, I will also try it.

Marcos

On Thu, Jul 29, 2010 at 2:09 PM, Laurence Marks <L-marks at northwestern.edu>wrote:

> If it takes 2 hours for a lapw1up/dn, you need to use more resources,
> either mpi or nodes.
>
> As an addendum, you may want to set TMPDIR (maybe FORT_TMPDIR) for
> some scratch files which are used by (I think) lapw2, see
>
> http://software.intel.com/en-us/forums/showthread.php?t=60212&o=d&s=lr
>
> 2010/7/28 Marcos Veríssimo Alves <marcos.verissimo.alves at gmail.com>:
> > Hi Laurence,
> > I will try all you have said. I didn't know about the -assu buff option -
> I
> > suppose it is valid for ifort, right?
> > My scratch is already set. In fact, it was one of the variables I had the
> > care to set, because I saw the size of the vector files (scary...)
> > Finally, no problem with slowing down things a little. I'd rather have
> > things slowed down a few seconds than have two hours lost (that is
> roughly
> > the time it takes for running lapw1 -up/dn for my system) plus the hours
> > when nothing happen until I realize the job has died... And I stil have
> to
> > include U and spin-orbit after that!
> > Thanks a lot,
> > Marcos
> >
> > On Wed, Jul 28, 2010 at 9:00 PM, Laurence Marks <
> L-marks at northwestern.edu>
> > wrote:
> >>
> >> This could be quite a lot of work. Some simpler suggestions:
> >>
> >> 1) In param.inc in SRC_lapw[0-2] change to
> >>      PARAMETER          (restrict_output= 1)
> >> This will reduce the size of the log files
> >>
> >> 2) Use -assu buff in your compilation options -- this writes data in
> >> big chunks not line-by-line and is much
> >> friendlier on file servers.
> >>
> >> 3) Set the environmental variable SCRATCH (export it from bash should
> >> work) so large data files such
> >> as the case.vector_X are local.
> >>
> >> 4) In $WIENROOT/parallel_options add (or edit)
> >> set sleepy      = XX             # additional sleep before checking
> >> set delay = YY
> >>
> >> where XX, YY are adjusted to try and reduce AFS problems ( 0.5 ? --
> >> this will slow things down but...)
> >>
> >>
> >> 2010/7/28 Marcos Veríssimo Alves <marcos.verissimo.alves at gmail.com>:
> >> > Hi all,
> >> > I have managed to run Wien2k in our cluster, with k-point
> >> > parallelization.
> >> > However, it looks like our NFS system (which is actually an AFS one)
> is
> >> > still a bit unstable, since the cluster has been upgraded and
> >> > re-assembled
> >> > very recently. Problem is, the sysadmins have gone on vacations, so
> I'll
> >> > have to find a way of getting around this the best I can until the
> >> > beginning
> >> > of next month.
> >> > My current problem is that looks like some nodes of our cluster have
> >> > been
> >> > losing connection with the AFS server intermittently, and from what I
> >> > see
> >> > (please correct me if I'm wrong) all the writing is done over the
> >> > network to
> >> > the home directory. So, during the writing of the energy_up files, if
> >> > the
> >> > connection is lost then lapw2 will crash. Indeed, one of the instances
> >> > of
> >> > lapw1 resulted in an energyup file, in the end, with 0 size. This in
> >> > turn
> >> > made lapw2 crash, and this has happened overnight.
> >> > My question is, I would like to make a small (I guess) change in the
> >> > scripts, wherever needed. Instead of writing some files (only the ones
> >> > that
> >> > are critical for the execution of the next code) to the home, which
> >> > would be
> >> > done over AFS, they would be done in the scratch directory, which is
> >> > local.
> >> > Then, at the end of the execution, they would be copied to the home
> >> > directory, possibly with a check on the success of the operation. I
> >> > don't
> >> > know if this would be better, but at least the problems with network
> >> > load
> >> > would be much more punctual, and it could also be more prone to error
> >> > control.
> >> > Since I do not have much knowledge of csh programming (I'm mostly a
> bash
> >> > guy) and the Wien2k scripts are pretty complex beasts to which I am
> not
> >> > very
> >> > acquainted, could you give your opinions on the feasibility of my
> >> > suggestions, and if they are not too complex to implement, possible
> >> > changes
> >> > and/or places to be changed in the scripts?
> >> > Best regards,
> >> > Marcos
> >> > _______________________________________________
> >> > Wien mailing list
> >> > Wien at zeus.theochem.tuwien.ac.at
> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> >
> >> >
> >>
> >>
> >>
> >> --
> >> 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.
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> > _______________________________________________
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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.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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