Hi Ole<div><br></div><div>Thank you for your reply.</div><div><br></div><div>Yanyan<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年12月12日星期日 UTC+8 00:51:07<Ole Schütt> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Hi Yanyan,</div><div><br></div><div>the new GPU kernels for collocate and integrate do not perform well for large basis sets, e.g. metals, because of this:<br></div><div><br></div><div><div>  <a href="https://github.com/cp2k/cp2k/blob/93e34536c1cbf171a6a6aab0a45771136d1dd99e/src/grid/gpu/grid_gpu_collocate.cu#L156" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/cp2k/cp2k/blob/93e34536c1cbf171a6a6aab0a45771136d1dd99e/src/grid/gpu/grid_gpu_collocate.cu%23L156&source=gmail&ust=1639375925514000&usg=AFQjCNERyqiNx3V4JCjZ2U_7nQhRbQ2F0w">https://github.com/cp2k/cp2k/blob/93e34536c1cbf171a6a6aab0a45771136d1dd99e/src/grid/gpu/grid_gpu_collocate.cu#L156</a></div><div>  <a href="https://github.com/cp2k/cp2k/blob/93e34536c1cbf171a6a6aab0a45771136d1dd99e/src/grid/gpu/grid_gpu_integrate.cu#L205" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/cp2k/cp2k/blob/93e34536c1cbf171a6a6aab0a45771136d1dd99e/src/grid/gpu/grid_gpu_integrate.cu%23L205&source=gmail&ust=1639375925514000&usg=AFQjCNF-cx0JB1VgToJooPs_gGFj4xNNpw">https://github.com/cp2k/cp2k/blob/93e34536c1cbf171a6a6aab0a45771136d1dd99e/src/grid/gpu/grid_gpu_integrate.cu#L205</a></div><div><br></div><div>I hope find some time early next year to fix this. Until then you can switch back to the CPU kernel by setting <br></div><div><br></div><div><div>&GLOBAL</div><div>  &GRID</div><div>    BACKEND REF</div><div>  &END GRID</div><div>&END GLOBAL<br></div><div><br> </div></div><div>Also, check out the "GRID STATISTIC" that is printed in the end.<br></div><div><br></div><div>-Ole<br></div></div><div><br></div><div><br></div><div>            <span></span></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, December 11, 2021 at 1:39:45 PM UTC+1 <a href data-email-masked rel="nofollow">yanya...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi All<div><br></div><div>I had installed the cp2k-7.1 and cp2k-8.2(GPU version). Then I wanted to test their calculation speed. The result is cp2k-8.2 > cp2k-7.1 > cp2k-8.2(with GPU).I was confused that the GPU could not accelerate calculation.</div><div><br></div><div>Could anybody give me some advice?</div><div>The input and output files are attached.</div><div><br></div><div>Yanyan</div><div><br></div><div><img alt="cp2k_test.png" width="534px" height="371px" src="https://groups.google.com/group/cp2k/attach/59d2a4672bb0c/cp2k_test.png?part=0.5&view=1"><br></div></blockquote></div></blockquote></div>

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