[Wien] Changes in case_xx.def files

[Laurence Marks]

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
>> > _______________________________________________
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>> > 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
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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
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.