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

[Paolo Giannozzi]

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 <
mohammad.moaddeli at gmail.com> 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
>
> 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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>> >
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> _______________________________________________
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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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