So how big a system do you want to simulate? Also, GROMACS and AMBER are a
bit apples and oranges due to mixed precision force accumulation, no
neighbor list cheats, and deterministic computation.
I'd stopped harping on determinism, but now that the AI people are puffing
their chests about it, might as well remind them we had it a decade ago.
On Wed, Feb 2, 2022 at 11:14 AM Scott Brozell <sbrozell.comcast.net> wrote:
> Hi,
>
> Just wondering whether someone can recommend Gromacs benchmarks that are
> comparable to our Amber benchmarks. The focus is on multi-gpus in the
> context of a project for better communications, cuda aware mpi, etc.:
> "Collaborative Research: Frameworks: Designing Next-Generation MPI
> Libraries for Emerging Dense GPU Systems."
> https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931537
>
> thanks,
> scott
>
>
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