AMBER Archive (2009)
Subject: Re: [AMBER] parallel amber on cluster

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Mon May 18 2009 - 06:54:18 CDT

Previous message: Jorgen Simonsen: "[AMBER] Modification of His"
In reply to: Siavoush Dastmalchi: "[AMBER] parallel amber on cluster"
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On Mon, May 18, 2009, Siavoush Dastmalchi wrote:
>
> mpirun -np 8 /opt/amber9/exe/sander -O -i min.in ...
^^^^^^^

This is wrong. You need to run sander.MPI (not just "sander") for MPI runs.

...dac

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Previous message: Jorgen Simonsen: "[AMBER] Modification of His"
In reply to: Siavoush Dastmalchi: "[AMBER] parallel amber on cluster"
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