<div dir="ltr">Dear Xiongyi,<div><br></div><div>could you share a bit more about how you compile and run the calculation?</div><div><br></div><div>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. <a href="https://gitlab.com/QEF/q-e/-/issues">https://gitlab.com/QEF/q-e/-/issues</a></div><div><br></div><div>Thank you</div><div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div>--<br><span style="font-size:12.8px">Filippo SPIGA ~ <a href="http://fspiga.github.io" target="_blank">http://fspiga.github.io</a> ~ skype: filippo.spiga</span></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 29 Dec 2021 at 06:44, LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com">liangxy123@hotmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p class="MsoNormal">Dear QE developers</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">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.</p>
<p class="MsoNormal">I found that Total Wall time is much larger than Total CPU time as follows:</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"> PWSCF : 4d 2h16m CPU 5d 9h56m WALL</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">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.</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"> atom 1 type 2 force = 0.00930486 0.00537216 -0.00585990</p>
<p class="MsoNormal"> atom 2 type 2 force = 0.00632551 0.00365204 -0.00023214</p>
<p class="MsoNormal"> atom 3 type 2 force = 0.00500137 0.00288754 -0.01079160</p>
<p class="MsoNormal"> atom 4 type 2 force = -0.00857256 -0.00494937 0.00781754</p>
<p class="MsoNormal"> atom 5 type 2 force = 0.00034148 0.00747704 -0.00149244</p>
<p class="MsoNormal"> atom 6 type 2 force = -0.00351869 -0.00066557 0.00423555</p>
<p class="MsoNormal"> atom 7 type 1 force = 0.00191356 0.00110479 -0.00243622</p>
<p class="MsoNormal"> atom 8 type 1 force = 0.00059658 0.00034443 -0.00198145</p>
<p class="MsoNormal"> atom 9 type 1 force = -0.00076710 -0.00320224 -0.00411599</p>
<p class="MsoNormal"> atom 10 type 3 force = -0.01006001 -0.00580815 0.00783630</p>
<p class="MsoNormal"> atom 11 type 2 force = 0.00373349 0.00215553 -0.00351109</p>
<p class="MsoNormal"> atom 12 type 2 force = -0.00177126 -0.00102264 -0.00201425</p>
<p class="MsoNormal"> atom 13 type 2 force = 0.00722271 0.00417004 0.00216690</p>
<p class="MsoNormal"> atom 14 type 2 force = 0.01566730 0.00904552 0.01426725</p>
<p class="MsoNormal"> atom 15 type 2 force = 0.00664604 -0.00344279 -0.00149244</p>
<p class="MsoNormal"> atom 16 type 2 force = -0.00233575 -0.00271449 0.00423555</p>
<p class="MsoNormal"> atom 17 type 1 force = -0.00163852 -0.00094600 0.00488642</p>
<p class="MsoNormal"> atom 18 type 1 force = -0.00031498 -0.00018185 -0.00098028</p>
<p class="MsoNormal"> atom 19 type 1 force = -0.00315677 0.00093679 -0.00411599</p>
<p class="MsoNormal"> atom 20 type 2 force = 0.00257577 -0.00119790 -0.00022574</p>
<p class="MsoNormal"> atom 21 type 2 force = -0.00511906 -0.00859937 0.00075321</p>
<p class="MsoNormal"> atom 22 type 2 force = 0.00197298 -0.00113957 -0.00328624</p>
<p class="MsoNormal"> atom 23 type 2 force = 0.00114530 0.00055509 -0.00017065</p>
<p class="MsoNormal"> atom 24 type 2 force = -0.01774445 -0.01024477 -0.00958551</p>
<p class="MsoNormal"> atom 25 type 2 force = -0.00729390 -0.00421113 0.00597704</p>
<p class="MsoNormal"> atom 26 type 1 force = 0.00238826 -0.00222600 0.00428884</p>
<p class="MsoNormal"> atom 27 type 1 force = -0.00018626 -0.00058283 -0.00369369</p>
<p class="MsoNormal"> atom 28 type 1 force = -0.00177792 -0.00102648 0.00009453</p>
<p class="MsoNormal"> atom 29 type 2 force = 0.00025048 0.00282963 -0.00022574</p>
<p class="MsoNormal"> atom 30 type 2 force = -0.01000680 -0.00013355 0.00075321</p>
<p class="MsoNormal"> atom 31 type 2 force = -0.00000041 0.00227844 -0.00328624</p>
<p class="MsoNormal"> atom 32 type 2 force = 0.00105338 0.00071431 -0.00017065</p>
<p class="MsoNormal"> atom 33 type 2 force = 0.00663975 0.00383346 -0.00386934</p>
<p class="MsoNormal"> atom 34 type 2 force = -0.00284220 -0.00164094 0.00579168</p>
<p class="MsoNormal"> atom 35 type 1 force = -0.00073364 0.00318129 0.00428884</p>
<p class="MsoNormal"> atom 36 type 1 force = -0.00059788 0.00013011 -0.00369369</p>
<p class="MsoNormal"> atom 37 type 1 force = 0.00565934 0.00326742 -0.00016157</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"> Total force = 0.052465 Total SCF correction = 0.000670</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"> Computing stress (Cartesian axis) and pressure</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I write to report this issue and wonder whether someone have came across the same problem or just my inappropriate complication.</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:10.5pt;font-family:DengXian">Thanks<span lang="ZH-CN">！</span><u></u><u></u></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:10.5pt;font-family:DengXian">Best regards,<u></u><u></u></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:10.5pt;font-family:DengXian">LIANG Xiongyi<u></u><u></u></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:10.5pt;font-family:DengXian">Postdoctoral Fellow<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:DengXian">The University of Hong Kong</span><u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
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