[gmx-users] Xeon Gold + RTX 5000

[Szilárd Páll]

Hi Alex,

On Mon, Jul 15, 2019 at 8:53 PM Alex <nedomacho at gmail.com> wrote:
>
> Hi all and especially Szilard!
>
> My glorious management asked me to post this here. One of our group
> members, an ex-NAMD guy, wants to use Gromacs for biophysics and the
> following basics have been spec'ed for him:
>
> CPU: Xeon Gold 6244
> GPU: RTX 5000 or 6000
>
> I'll be surprised if he runs systems with more than 50K particles. Could
> you please comment on whether this is a cost-efficient and reasonably
> powerful setup? Your past suggestions have been invaluable for us.

That will be reasonably fast, but cost efficiency will be awful, to be honest:
- that CPU is a ~$3000 part and won't perform much better than a
$4-500 desktop CPU like an i9 9900, let alone a Ryzen 3900X which
would be significantly faster.
- Quadro cards also pretty low in bang for buck: a 2080 Ti will be
close to the RTX 6000 for ~5x less and the 2080 or 2070 Super a bit
slower for at least another 1.5x less.

Single run at a time or possibly multiple? The proposed (or any 8+
core) workstation CPU is fast enough in the majority of the
simulations to pair well with two of those GPUs if used for two
concurrent simulations. If that's a relevant use-case, I'd recommend
two 2070 Super or 2080 cards.

Cheers,
--
Szilárd


> Thank you,
>
> Alex
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