Re: Launching namd with PBS

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Wed Sep 24 2003 - 19:58:59 CDT

Even better, post them on the Wiki at
http://www.ks.uiuc.edu/Research/namd/wiki/index.cgi?NamdOnPBS

I just posted an setup I've used at NCSA there myself.

-Jim

On Wed, 24 Sep 2003, Brian Bennion wrote:

> Maybe you have checked this out already, but PBS sets an environmental
> variable that can be accessed and parsed to create a nodelist that namd
> can then use. I don't have access to my scripts at the moment but I can
> email them to you later if you wish.
>
> Brian
>
>
> On Wed, 24 Sep 2003, Scott Stagg wrote:
>
> > Hi all,
> > I have been using namd successfully on my local Linux cluster for
> > several months, but now we are looking to implement a batch queue
> > system. We are trying to use PBS but I am having problems with the
> > nodelist file. Basically charmrun overrides PBS in choosing the nodes
> > namd runs on. The point a batch queue though is so users don't have to
> > choose the nodes on which they run. Has anyone run into this problem?
> > Any suggestions on what I should do?
> >
> > Thanks,
> > Scott Stagg
> >
>
> --
> *****************************************************************
> **Brian Bennion, Ph.D. **
> **Computational and Systems Biology Division **
> **Biology and Biotechnology Research Program **
> **Lawrence Livermore National Laboratory **
> **P.O. Box 808, L-448 bennion1_at_llnl.gov **
> **7000 East Avenue phone: (925) 422-5722 **
> **Livermore, CA 94550 fax: (925) 422-6605 **
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