[gmx-users] Gromacs 2018b1: Computing PME on GPUs

[Mark Abraham]

Hi,

On Mon, Dec 11, 2017 at 4:29 PM Jernej Zidar <jernej.zidar at gmail.com> wrote:

> Hi,
>
> I’ve been testing the first beta of the upcoming Gromacs 2018, where one of
> the main features is the ability to run compute PME on GPUs. I tried it and
> it runs well.
>

On behalf of the team, thanks!


> My question is: Would it make sense to get a bitcoin mining rig (4,5 Nvidia
> cards, slow CPU) to run simulations in place of the typical dual Xeon
> workstation with CUDA cards?
>

Ultimately, yes, but for 2018 how feasible this is will depend on your
system size, composition, and whether you are running algorithms like
free-energy calculations or pulling. Even in favourable cases, you will
still want something like 2-4 decently strong cores per GPU. So we are more
in the regime where you can add some more GPUs to an old box, rather than
plan to buy one with only a cheap GPU.

Mark


> Thanks!
>
> Jernej
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