Re: [AMBER] Amber LES.MPI crash

From: David A Case <case.biomaps.rutgers.edu>
Date: Wed, 2 Jan 2013 15:52:44 -0500

On Wed, Jan 02, 2013, Kirill Nuzhdin wrote:
>
> As far as I understand sander.LES cannot take advantage of
> multiprocessor system.

This is wrong: you can get parallel execution of LES by just using mpirun
and changing sander.LES to sander.LES.MPI. There is no need to change
the input files.

...dac


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Received on Wed Jan 02 2013 - 13:00:03 PST
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