[gmx-users] Spec'ing for new machines (again!)

[FAISAL NABI]

Gromacs is totally compatible with nvidia based gpu. You need to install
cuda drivers and you can build easily with cmake. For amd gpu you would be
needing openCL alongwith the sdk for amd gpu. I would suggest you to use
nvidia acceleration for better performance.

On Sat, Apr 18, 2020, 4:42 AM Alex <nedomacho at gmail.com> wrote:

> Hello all,
>
> Hope you're staying safe & healthy! We are starting to spec new machines
> and our end goal is two machines, each featuring:
>
> 1. ~16-18 CPU cores w/hyperthreading
>
> 2. Four GPUs
>
> 3. ~256 gigs of RAM.
>
> A very approximate allocation of money is ~$15-20K per unit, but we
> could of course buy more if each machine turns out to be significantly
> cheaper. All suggestions for CPUs and GPUs (esp. from Szilard) are
> welcome. We are somewhat open to AMD-based solutions, but wonder what
> the situation is with GPU acceleration, as so far we've been entirely
> Intel-based. Will it work with NVIDIA cards? Will we have to install AMD
> GPUs? Does current Gromacs perform well on AMD-based rigs?
>
> Thank you!
>
> Alex
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>