David,
Thanks for your reply.
Jim Kress
-----Original Message-----
From: David A Case <david.case.rutgers.edu>
Sent: Tuesday, November 15, 2022 10:56 AM
To: jimkress_58.kressworks.org; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Testing suite for openMP
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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 15 2022 - 11:00:03 PST
