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

[LEUNG Clarence]

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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