Re: [AMBER] Problem with pmemd.MPI

From: David A Case <>
Date: Tue, 23 Feb 2021 07:41:57 -0500

On Tue, Feb 23, 2021, Pranjal Bhuyan wrote:

> MPI version of PMEMD must be used with 2 or more processors!

What is the command line that you used? It should be something like this:

    mpirun -np 4 pmemd.MPI [....other options here ]

[This might be different if a queueing system like slurm is used. Contact a
system administrator for help in that case.]

Here I chose 4 as the number of MPI threads. (Try short simulations with
varying numbers of threads to get an idea of scaling for your system.)


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Received on Tue Feb 23 2021 - 05:00:02 PST
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