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 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.
>
>
>
> atom1 type 2 force = 0.009304860.00537216 -0.00585990
>
> atom2 type 2 force = 0.006325510.00365204 -0.00023214
>
> atom3 type 2 force = 0.005001370.00288754 -0.01079160
>
> atom4 type 2 force =-0.00857256 -0.004949370.00781754
>
> atom5 type 2 force = 0.000341480.00747704 -0.00149244
>
> atom6 type 2 force =-0.00351869 -0.000665570.00423555
>
> atom7 type 1 force = 0.001913560.00110479 -0.00243622
>
> atom8 type 1 force = 0.000596580.00034443 -0.00198145
>
> atom9 type 1 force =-0.00076710 -0.00320224 -0.00411599
>
> atom 10 type 3 force =-0.01006001 -0.005808150.00783630
>
> atom 11 type 2 force = 0.003733490.00215553 -0.00351109
>
> atom 12 type 2 force =-0.00177126 -0.00102264 -0.00201425
>
> atom 13 type 2 force = 0.007222710.004170040.00216690
>
> atom 14 type 2 force = 0.015667300.009045520.01426725
>
> atom 15 type 2 force = 0.00664604 -0.00344279 -0.00149244
>
> atom 16 type 2 force =-0.00233575 -0.002714490.00423555
>
> atom 17 type 1 force =-0.00163852 -0.000946000.00488642
>
> atom 18 type 1 force =-0.00031498 -0.00018185 -0.00098028
>
> atom 19 type 1 force =-0.003156770.00093679 -0.00411599
>
> atom 20 type 2 force = 0.00257577 -0.00119790 -0.00022574
>
> atom 21 type 2 force =-0.00511906 -0.008599370.00075321
>
> atom 22 type 2 force = 0.00197298 -0.00113957 -0.00328624
>
> atom 23 type 2 force = 0.001145300.00055509 -0.00017065
>
> atom 24 type 2 force =-0.01774445 -0.01024477 -0.00958551
>
> atom 25 type 2 force =-0.00729390 -0.004211130.00597704
>
> atom 26 type 1 force = 0.00238826 -0.002226000.00428884
>
> atom 27 type 1 force =-0.00018626 -0.00058283 -0.00369369
>
> atom 28 type 1 force =-0.00177792 -0.001026480.9453
>
> atom 29 type 2 force = 0.000250480.00282963 -0.00022574
>
> atom 30 type 2 force =-0.01000680 -0.000133550.00075321
>
> atom 31 type 2 force =-0.00410.00227844 -0.00328624
>
> atom 32 type 2 force = 0.001053380.00071431 -0.00017065
>
> atom 33 type 2 force = 0.006639750.00383346 -0.00386934
>
> atom 34 type 2 force =-0.00284220 -0.001640940.00579168
>
> atom 35 type 1 force =-0.000733640.003181290.00428884
>
> atom 36 type 1 force =-0.000597880.00013011 -0.00369369
>
> atom 37 type 1 force = 0.005659340.00326742 -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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___
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