[QE-users] GPU Q-E: how to use

[Michal Krompiec]

Dear Sergey,
T4 won’t help you much, even if you manage to compile QE to work with it.
You need a GPU with high double-precision performance, such as V100 or P100.
Best regards,
Michal Krompiec
Merck KGaA

On Sat, 5 Sep 2020 at 22:03, Sergey Lisenkov <proffess at yandex.ru> wrote:

> Dear all,
>
> I have an access to our new cluster -  IBM Power9 (each node has 2 x 20
> cores + 4 Nvidia T4 GPU).  It seems it is very similar to Marconi100, which
> seems to be very familiar to many of users here.
>
> Anyway, I'm trying to utilize GPU version of Quantum EspreSSO, but I have
> almost no experience with that. I was reading WIKI at QE-GPU, so I was able
> to compile it. We have PGI and GNU compilers installed, IBM Spectrum MPI
> and OpenMPI, ESSL library.
>
> According to some templates, I was able to compile PW.x  using PGI/IBM
> Spectrum MPI, FFTW3, and ESSL. CPU version is quite slow on such cluster
> (almost twice slower than on Cray XC40).
>
> But I'm not sure how to correctly run GPU version. Since each node has 4
> GPU, it means pw.x runs only on 4 GPU, and 40 CPU cores are idle?
> Unfortunately, our cluster does not have too much documentation, so I use
> google to find out how to utilize such system. We have LSF installed,
> unfortunately, because all similar systems use SLURM.
>
> If somebody runs GPU Q-E, can you share some examples how to correctly run
> the code?
>
> Thanks,
>  Sergey
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