[Wien] wien in parallel

[Torsten Andersen]

Dear Travis,

well, if maui/pbs has the possibility of setting an environment variable 
or special file [like SGE (sun grid engine)], you can build a csh-script 
that takes care of generating a new .machines every time (I have to, due 
to time constraints in the queues, to submit a job for every cycle in 
the SCF). My .machines part of the jobs look like this, since we have 
the list of machines in $TMPDIR/machines:

---
# Build the Wien2k ".machines" file - this should be rebuilt every time
# The allocated CPU's are listed in $TMPDIR/machines
if (-e .machines) rm -f .machines
echo "granularity:1" > .machines
echo "extrafine:1" >> .machines
sed 's/aix/1:aix/g' $TMPDIR/machines >> .machines
---

Ask your system administrator where you can find the list of allocated 
CPU's...

Best regards,
Torsten Andersen.


Travis Sefzik wrote:
> i am getting prepared to setup wien to run in parallel
> 
> has anybody experience setting up the .machines file in conjunction with 
> maui/pbs (i am running calculations on a campus supercomputer and have 
> to deal with these schedulers)
> 
> i am fine with setting up the .machines file, however i am not quite 
> sure how this can easily be performed within a system setup with maui/pbs
> 
> thanks much,
> travis
> ---
> Travis Sefzik
> Grandinetti Group
> Chemistry Department
> The Ohio State University
> 100 W. 18th Ave.
> Columbus, OH 43210
> 
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> email: tsefzik at chemistry.ohio-state.edu
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
New on TA-web: Phys. Rev. A on spin and diamagnetism (26pp)