Re: [AMBER] README script from CHARMM-GUI to run PMEDE.CUDA

From: David A Case <david.case.rutgers.edu>
Date: Sat, 11 Dec 2021 21:42:51 -0500

On Sat, Dec 11, 2021, King Wu wrote:

>set CUDA_VISIBLE_DEVICES=3
> However I cannot specify which GPU itl runs, because it calls the first
>GPU card, even though I specified a different GPU card.

I think you need to export this variable, e.g.
export CUDA_VISIBLE_DEVICES=3

Only with an export will the variable be visible to other processes (like
pmemd) that you start withing the shell.

...see if this helps....dac

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Received on Sat Dec 11 2021 - 19:00:02 PST
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