> I am sorry for being naive but what are you referring to by CPU code vs the
> GPU code? I could not find a distinction between them in the manual. Can
> you please point me in the right direction?
Unless you rename the executables, pmemd is for CPU, pmemd.cuda is on GPU;
pmemd.MPI.cuda can run across multiple GPUs but parallel performance is
not create so we generally only use this for multiple independent runs
(with the "groupfile") or replica-exchange where communication between
instances is less frequent hence little impact on performance.
I know the manual is long, but it can be a helpful read.
--tec3
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Received on Fri Nov 11 2022 - 10:00:03 PST
