AMBER Archive (2007)

Subject: Re: AMBER: testing amber9 for parallel use

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Thu Jul 05 2007 - 07:22:20 CDT

tell your administrator that you can
set the DO_PARALLEL to include specification of a machinefile for MPI.

On 7/5/07, Sally Pias <sallypias_at_gmail.com> wrote:
>
> A new copy of Amber9 was recently installed for me on a cluster
> consisting of 4 machines, each having 4 Xeon 700MHz CPUs, giving a
> total of 16 CPUs. The administrator pointed out that all the Amber9
> parallel test scripts appear to be written for one machine only.
> Since I intend to use all 16 processors, is it necessary to test the
> parallel programs on multiple machines? If so, is there an easy way
> to do this?
>
> Thanks,
>
> Sally Pias
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