[QE-users] [QE-GPU] computing force and stress - time cost

[Mohammad Moaddeli]

Dear Pietro,

It takes about 22 hours to perform an scf (about 2 hours to perform
diagonalization until convergence is achieved, and about 20 hours to
compute force and stress).
Here is the google drive link containing input and output files:
https://drive.google.com/file/d/1DFtLqFvrc8CFo1_q_jjnMFErvXpWEAHB/view?usp=sharing

hp.x will be performed after vc-relax is done.

Thanks in advance,
Mohammad

On Mon, Jan 4, 2021 at 2:38 AM Pietro Bonfa' <pietro.bonfa at unipr.it> wrote:

> Dear Mohammad,
>
> the performance of the GPU code depends dramatically on the portions of
> computation that are still performed on the CPU. Only a portion of all
> contributions to forces have been accelerated, and what is left out may
> be optimized for MPI parallelism rather than openmp.
>
> That being said, the behavior that you report is definitively unusual.
> Would you mind sharing input and output files?
>
> Best regards,
> Pietro
>
>
>
> On 1/3/21 8:52 AM, Mohammad Moaddeli wrote:
> > Dear all,
> >
> > GPU enabled QE v.6.7 is compiled on a VOLTA card. I am trying to run a
> > vc-relax for a bulk containing 48 atoms. Although diagonalization
> > (davidson) is about 3x faster than CPU, it takes a lot of time (a couple
> > of hours) to compute force and stress. Is this something related to the
> > code itself?
> >
> > Best,
> >
> > Mohammad Moaddeli
> > ShirazU
> >
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