On Tue, Dec 10, 2024, Wong, Sergio E. via AMBER wrote:
>
> After compiling a few different versions of amber, I struggle to get
> the OMP pmemd or sander executables to use more than core ( OMP only,
> no MPI) . I tried setting the OMP_NUM_THREADS variable to different
> values. I have only tested on amber18 and amber24. Perhaps other
> versions behave differently. Are there any ideas of what might be
> going on?
Amber has pretty limited OMP capabilities. Parallelization on CPUs is
mainly achieved via MPI. More extensive parallelization comes via GPU's.
cpptraj has some OMP support, as does semiempirical QM/MM. But, as you have
discovered, the basic force field engine is not set up for OMP.
....dac
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Received on Sat Dec 14 2024 - 07:30:02 PST
