[Wien] Changes in case_xx.def files

[Laurence Marks]

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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>



-- 
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.