Dear Mohammad,
Paolo is right, but a couple of comments can already be made:
1. you are not using OpenMP parallelism, and I believe you have more
than 2 cores in your system. In order to achieve a decent speedup (at
least in the SCF) it's mandatory to enable openmp and exploit the whole
CPU power.
2. You are using DFT+U, more precisely
U_projection_type = 'ortho-atomic'
The GPU acceleration of this functionality is limited and some portions
of the algorithm will still run on the CPU. In addition, I fear that the
evaluation of forces with that projection method scales pretty bad with
the number of atoms, but I let the experts (and developers) of this new
functionality further comment this last point.
Best regards and happy new year,
Pietro
On 1/4/21 10:07 AM, Paolo Giannozzi wrote:
The most important piece of information (the final time report) is not
contained in your 45Mb output.
Paolo
On Mon, Jan 4, 2021 at 6:33 AM Mohammad Moaddeli
<[email protected] <mailto:[email protected]>> wrote:
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
<https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1DFtLqFvrc8CFo1_q_jjnMFErvXpWEAHB%2Fview%3Fusp%3Dsharing&data=04%7C01%7Cpietro.bonfa%40unipr.it%7Ce34d20b789e54091c08008d8b0906452%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637453483257890985%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=s5PSyKLXmuHXgzPSj9xcsCqPXt%2BmKPw9mj%2BZACc9sSk%3D&reserved=0>
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' <[email protected]
<mailto:[email protected]>> 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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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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