Heh heh, but do they actually have speed here? That is the first question
to answer. It does not look like it to me. It looks like (as someone who
spent close to a decade implementing drive cheats) they cooked the books to
look amazeballs to low information sorts. This game works, but it slows
down genuine science. I don't want to play that game, but AMBER16 had SPXP
for exactly these shenanigans. I'm going to bring it back and I encourage
your darkest thinking on how to look fast here as long as it's restricted
to that precision mode. Dave Cerutti did some wonderful work towards that
end IMO. I just wish he'd kept it in SPXP, and not silently changed SPFP.
On Thu, May 13, 2021 at 12:31 PM Robin Betz <robin.robinbetz.com> wrote:
> haha thanks for pointing out that as usual, they've cooked their
> benchmarks.
>
> also, I haven't seen a lot of papers out of DESRES lately that aren't pure
> software (vs. some actual science finding). Maybe speed isn't everything 😜
>
> I can definitely attest to numerical stability issues on Anton machines...
> I don't miss being confused that much by simple tasks
>
> Robin
>
> On Thu, May 13, 2021, 12:27 PM Scott Le Grand <varelse2005.gmail.com>
> wrote:
>
> > So, we're all getting our knickers in a bunch over an Apples to Oranges
> > Desmond to AMBER performance comparison.
> >
> > Please don't...
> >
> > They cheated, because that's what they do to keep their investors happy.
> > They used a 32^3 grid, and they skipped calculating the Ewald Sum every
> > other iteration (thanks Adrian!). Rather than get upset here, point and
> > laugh at DE Shaw et al. that they are afraid to go head to head with
> AMBER,
> > and if they do (and they won't because they're chicken bawk bawk bawk),
> we
> > have the people to address that as well.
> >
> > At our end, there's a ~50% or so performance deficit in AMBER 20 we need
> to
> > fix. I've already fixed 2/3 of that building PMEMD 2.0 (770 ns/day DHFR 2
> > fs already). Let them prance about with their greasy kids stuff desperate
> > approximations and cheats, SPFP remains performance and accuracy with
> > compromise and if they want to pick a fight with SPFP, make them do the
> > work to demonstrate equivalent numerical stability (spoilers: they won't
> > because they can't but oh the bellyacheing and handwaving they are
> willing
> > to do, just watch).
> >
> > Scott
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> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
> >
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Received on Thu May 13 2021 - 13:00:03 PDT
