Re: [AMBER] Amber 20 - Support Multi GPU

From: David A Case <>
Date: Wed, 22 Jul 2020 20:36:38 -0400

On Wed, Jul 22, 2020, Adriano Josť Ferruzzi wrote:
>We are now trying to run pmemd.cuda_SPFP.MPI using multi GPU to take
>advantage of the 2 GPUs Tesla k40 we have per node, but Amber starts to run
>and gets 0% on both GPUs. Here, we followed the instructions presented at

As that page notes, it is based on Amber16, and may be out of date.
You didn't say what parts of that page you followed.

Have you tried running "make test.cuda.parallel"? That will help see if the
problem is a generic one, or might be based on something wrong with the script
you are running.

How did you set CUDA_VISIBLE_DEVICES? I think it should be something like
"0,1", but I'm not a multi-GPU expert -- just trying to collect information
for others to consider.


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Received on Wed Jul 22 2020 - 18:00:02 PDT
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