Re: [AMBER] Help - setting up parallel machine

From: David A Case <>
Date: Thu, 11 Jun 2015 08:17:33 -0400

On Thu, Jun 11, 2015, anu chandra wrote:

> 1. I have installed MPI.
> 2. I successfully installed Amber 12 and AmberTools 15 in parallel using
> mpi.
> For running sander.mpi/pmemd.mpi across all 8 cores, what all additional
> programs I should have in my machine?

You don't need anything else. Use the "mpirun" (or "mpiexec") command that
comes with your MPI in a manner like this:

   mpirun -np 8 pmemd.mpi <other option flags for pmemd go here>

Run some short serial and parallel simulations and compare the two.

....good luck...dac

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Received on Thu Jun 11 2015 - 05:30:02 PDT
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