On Sun, Nov 13, 2022, James Kress via AMBER wrote:
>
>Amber uses
>
>make test.serial
>make test.parallel
>make trest.cuda
>etc.
>
>Is there a test suite for openMP versions of the code?
I think openMP is pretty much invisible to the outside code, so you could
use the ordinary tests. But don't expect much: cpptraj is the main code
that could benefit from openMP. There is some support in pmemd, but I think
it is rarely used -- most folks either use MPI or GPU acceleration. Maybe
others on the list can offer more insights here.
>
>I am rebuilding amber22 on my server which is RHEL 8.6 with AMD EPYC CPUs -
>128 threads.
This *ought* to be an environment where MPI shines with pmemd. I'm getting
a similar setup soon, and will look at timings.
....dac
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Received on Tue Nov 15 2022 - 08:00:04 PST
