[QE-users] Bug in GPU acceleration of QE7.0

[Filippo Spiga]

Dear Xiongyi,

could you share a bit more about how you compile and run the calculation?

It will be even better if you can you also share the problem (including
input case, how you built and how you run) on the QE GitLab to track the
bug properly. https://gitlab.com/QEF/q-e/-/issues

Thank you

--
Filippo SPIGA ~ http://fspiga.github.io ~ skype: filippo.spiga


On Wed, 29 Dec 2021 at 06:44, LEUNG Clarence <liangxy123 at hotmail.com> wrote:

> Dear QE developers
>
>
>
> Recently, I run the pw.x with GPU acceleration of QE7.0. And I run the
> pw.x with Serial version, my gpu is NVIDIA A100.
>
> I found that Total Wall time is much larger than Total CPU time as follows:
>
>
>
>      PWSCF        :   4d 2h16m CPU   5d 9h56m WALL
>
>
>
> In addition, I found that the electron iteration step with GPU
> acceleration is faster than that without GPU acceleration (Intel GOLD 48
> cores). But the pw.x  with GPU acceleration will stop at the following
> stage for a long time (about an hour) and continue to run.
>
>
>
>      atom    1 type  2   force =     0.00930486    0.00537216   -0.00585990
>
>      atom    2 type  2   force =     0.00632551    0.00365204   -0.00023214
>
>      atom    3 type  2   force =     0.00500137    0.00288754   -0.01079160
>
>      atom    4 type  2   force =    -0.00857256   -0.00494937    0.00781754
>
>      atom    5 type  2   force =     0.00034148    0.00747704   -0.00149244
>
>      atom    6 type  2   force =    -0.00351869   -0.00066557    0.00423555
>
>      atom    7 type  1   force =     0.00191356    0.00110479   -0.00243622
>
>      atom    8 type  1   force =     0.00059658    0.00034443   -0.00198145
>
>      atom    9 type  1   force =    -0.00076710   -0.00320224   -0.00411599
>
>      atom   10 type  3   force =    -0.01006001   -0.00580815    0.00783630
>
>      atom   11 type  2   force =     0.00373349    0.00215553   -0.00351109
>
>      atom   12 type  2   force =    -0.00177126   -0.00102264   -0.00201425
>
>      atom   13 type  2   force =     0.00722271    0.00417004    0.00216690
>
>      atom   14 type  2   force =     0.01566730    0.00904552    0.01426725
>
>      atom   15 type  2   force =     0.00664604   -0.00344279   -0.00149244
>
>      atom   16 type  2   force =    -0.00233575   -0.00271449    0.00423555
>
>      atom   17 type  1   force =    -0.00163852   -0.00094600    0.00488642
>
>      atom   18 type  1   force =    -0.00031498   -0.00018185   -0.00098028
>
>      atom   19 type  1   force =    -0.00315677    0.00093679   -0.00411599
>
>      atom   20 type  2   force =     0.00257577   -0.00119790   -0.00022574
>
>      atom   21 type  2   force =    -0.00511906   -0.00859937    0.00075321
>
>      atom   22 type  2   force =     0.00197298   -0.00113957   -0.00328624
>
>      atom   23 type  2   force =     0.00114530    0.00055509   -0.00017065
>
>      atom   24 type  2   force =    -0.01774445   -0.01024477   -0.00958551
>
>      atom   25 type  2   force =    -0.00729390   -0.00421113    0.00597704
>
>      atom   26 type  1   force =     0.00238826   -0.00222600    0.00428884
>
>      atom   27 type  1   force =    -0.00018626   -0.00058283   -0.00369369
>
>      atom   28 type  1   force =    -0.00177792   -0.00102648    0.00009453
>
>      atom   29 type  2   force =     0.00025048    0.00282963   -0.00022574
>
>      atom   30 type  2   force =    -0.01000680   -0.00013355    0.00075321
>
>      atom   31 type  2   force =    -0.00000041    0.00227844   -0.00328624
>
>      atom   32 type  2   force =     0.00105338    0.00071431   -0.00017065
>
>      atom   33 type  2   force =     0.00663975    0.00383346   -0.00386934
>
>      atom   34 type  2   force =    -0.00284220   -0.00164094    0.00579168
>
>      atom   35 type  1   force =    -0.00073364    0.00318129    0.00428884
>
>      atom   36 type  1   force =    -0.00059788    0.00013011   -0.00369369
>
>      atom   37 type  1   force =     0.00565934    0.00326742   -0.00016157
>
>
>
>      Total force =     0.052465     Total SCF correction =     0.000670
>
>
>
>      Computing stress (Cartesian axis) and pressure
>
>
>
> I write to report this issue and wonder whether someone have came across
> the same problem or just my inappropriate complication.
>
>
>
>
>
> Thanks！
>
> Best regards,
>
> LIANG Xiongyi
>
> Postdoctoral Fellow
>
> The University of Hong Kong
>
>
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