On Fri, Sep 17, 2021, James Kress wrote:
>I examined the Amber21 manual but could find no evidence that Amber20 is
>multithreaded.
>
>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.
...dac
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Received on Fri Sep 17 2021 - 18:30:02 PDT
