Re: amber-developers: cap, igb=10 (or not) and charge perturbation

From: David A. Case <>
Date: Mon, 6 Mar 2006 14:20:52 -0700

On Mon, Mar 06, 2006, B. Lachele Foley wrote:

> >Is this reproducible? It sounds like an mpi problem --
> Yes, it's reproducible and yeah, it does. I'd looked through
> the /var/spool/PBS/* info before I wrote, though, and didn't
> see anything. The output files are similarly uninformative.
> We just re-ran one of the jobs. I still saw no useful output
> and there were no PBS complaints on the head node or on any of
> the four execute nodes (8 processors).
> The closest thing I found has to do with the myrinet
> connections.

I suppose the next thing is to try this with some other MPI
just to try to narrow down the possible errors. If you want to send me
point to) the files, someone here could try this out on our machines. Or,
you could do this if you have access to some other cluster. Even if it is
a bug in Amber (which is very possible), a different MPI might give more
informative messages....

Received on Wed Apr 05 2006 - 23:49:41 PDT
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