Re: [AMBER] Is AMBER multithreaded?

From: David A Case <>
Date: Fri, 17 Sep 2021 21:13:53 -0400

On Fri, Sep 17, 2021, James Kress wrote:

>I examined the Amber21 manual but could find no evidence that Amber20 is
>So, Is AMBER multithreaded or do I have to use MPI to use all the cores on
>my compute server?

Amber parallelism primarily works via MPI. Some parts have multithreading
vi OpenMP; this is most prominent in cpptraj (see Section 34.2.7 of the
manual.) There is also some hybrid OpenMP/MPI capability in pmemd (Section
22.5), but I don't think it is used very much -- most development effort
there has been on GPUs.

Others should chime in here if I am missing something.


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Received on Fri Sep 17 2021 - 18:30:02 PDT
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