[QE-users] CUDA-compiled version of Quantum Espresso

[Filippo Spiga]

Hello Chiara,

Maxwell and Turing architectures are not a good fit due to their reduced
double precision support. They target different segment. Kepler, Pascal,
Volta and Ampere are a good fit. Kepler and Pascal are old, I strongly
suggest Volta and Ampere (latest being better, obviously). If you have
Pascal, it can work.

Indipendently by the GPU architecture, there are GPU SKU that are more
suitable for double precisions than others. Quadro cards are not a good fit
with two exceptions: Quadro GP100 (very old, you can;t buy this new
anymore) and GV100 (you may be able to find some but is reached / has
reached EOL). For serious HPC doiuble-precision calculation you need the
Tesla product line, A100 PCIe or A100 SXM (HGX or DGX products).

In short: don't buy Quandro cards and dont' buy GeForce, performance will
not be optimal. If you are procuring a proper HPC system, you need to
target A100 products.

HTH

--
Filippo SPIGA ~ http://fspiga.github.io ~ skype: filippo.spiga


On Sun, 20 Jun 2021 at 16:29, Chiara Biz <chiara.biz at magnetocat.com> wrote:

> Dear QE team,
>
> we would like to compile the GPU-QE since we learnt that is faster for
> spin-polarized wavefunctions.
> We would like to ask you which NVIDIA architecture is supported by QE:
> Maxwell, Pascal, Turing, Ampere?
> Can QE support SLY?
>
> These are crucial aspects for us because they will determine our choices
> on the market.
>
> Thank you very much for your attention and have a nice day.
>
> Yours Sincerely,
> Chiara Biz (MagnetoCat SL/SpinCat consortium)
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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