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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