[Wien] lapw0 in parallel

[Michael Gurnett]

Its a big system (70 atoms). I'm running the compiler options given for the 
I option in siteconfig using mkl 6.1

-----Original Message-----
From: "L. D. Marks" <L-marks at northwestern.edu>
To: wien at zeus.theochem.tuwien.ac.at
Date: Fri, 22 Oct 2004 09:05:44 -0500 (CDT)
Subject: Re: [Wien] lapw0 in parallel

> 15 minutes is really rather long. Are you compiling lapw0 with
> optimizations turned on? For some of the routines this can have a big
> effect, and I think lapw0 may be one of them.
> 
> On Fri, 22 Oct 2004, Stefaan Cottenier wrote:
> 
> >
> > >I'm running a small linux cluster (7 computers) which is working
> > flawlessly. However, 1/3 of
> > >the time is taken in lapw0. I was therefore wondering if I should
> start
> > running lapw0 in
> > >parallel. Must I install MPI to do this, and is it worth it (lapw0
> take 15
> > minutes at the
> > >moment). Would be nice if someone can give me instructions on how to
> > proceed.
> >
> > Yes, you need MPI for that. But the easiest work-around is: if you
> have
> > several independent jobs of this type, then start several of them
> > simultaneously, not on 7 but on less machines. That will decrease the
> > effective idle time of each machine. Ideally, if you can start 7
> serial
> > jobs, there will be no idle time at all.
> >
> > Stefaan
> >
> > _______________________________________________
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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
> 2225 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> mailto:L-marks at northwestern.edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
> 
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