Re: amber-developers: Extra Points Calculation

From: David A. Case <>
Date: Tue, 11 Nov 2008 14:07:28 -0500

On Tue, Nov 11, 2008, Lachele Foley wrote:

> > We thought it does, but Lachele discovered more problems yesterday
> > evening; he was going to take a look today.
> I kept having jobs fail... I could only get them to behave on 2 processors.

You should certainly check short runs on a single processor vs parallel.
Print the results at every step....are you getting (nearly) identical results
independent of the number of cpus? If not, the problems have to be sorted out
before going on to run longer.

e.g. with your file, in my tests, I change maxcyc from 14000 to 14, and
ntpr from 200 to 1. I think going slowly here, and checking each step on
1,2,4, etc cpus will be essential to establishing correct behavior.

Received on Fri Dec 05 2008 - 14:28:45 PST
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