[QE-users] Bad scaling on GPU version QE

[JING YANG]

I am working on the latest version 6.4-a1. I have followed the instructions
on the link you provided during the installation. I would like to know
which part of the calculation in pw being accelerated by GPU. For example,
is it boosting the matrix diagonalization during scf cycles, or boosting
the hybrid functional calculations? I am hoping to GPU acceleration can
boost up the calculation on the exact exchange in hybrid functional
calculations. Is this the case?

Thanks,
Jing

On Mon, Jul 8, 2019 at 1:57 PM Pietro BONFA' <pietro.bonfa at unipr.it> wrote:

> Dear Jing,
>
> which GPU-enabled version are you using?
> GPU support starting from v6.1 is only available when using PGI
> compilers (well, in principle, any compiler implementing CUDA Fortran).
>
> You can find additional information here:
>
> https://gitlab.com/QEF/q-e-gpu/wikis/home
>
> Kinds regards,
> Pietro Bonfa'
>
> On 7/8/19 5:01 PM, JING YANG wrote:
> > Hi,
> >      I am trying to test the scaling of GPU version of QE recently. I
> > found out the computational time scaling of the GPU version is very bad.
> > Is there any unique flags or keywords I don't know about the GPU
> > version? I am using gcc-6.2.0, openmpi-1/8/4, craype-accel-nvidia35. I
> > know it is not the recommended set up, but I guess if I can compile it
> > successfully, then it should work normally.
> >
> > Thanks,
> > Jing
> >
> > _______________________________________________
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>
>
> --
> Pietro Bonfà
> Department of Mathematical, Physical and Computer Sciences,
> University of Parma,
> Italy
>
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> _______________________________________________
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