Hi Ole,<div><br></div><div>Got it. Thanks for your help!</div><div><br></div><div>Best,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年3月25日星期五 UTC+11 09:12:14<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 Hongyang,</div><div><br></div><div>the COSMA library uses a novel algorithm that minimizes communication by using more memory. This trade-off usually leads to better overall performance. However, it might be that in your particular case MKL/Scalapack is actually the better choice. You can easily switch between the two via the input:<br></div><div><br></div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/FM.html#TYPE_OF_MATRIX_MULTIPLICATION" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/FM.html%23TYPE_OF_MATRIX_MULTIPLICATION&source=gmail&ust=1648246525937000&usg=AFQjCNH8fi419lNwnWG2XW35cd4pnKg9dw">https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/FM.html#TYPE_OF_MATRIX_MULTIPLICATION</a></div><div><br></div><div>Alternatively, you can also reach out to the COSMA developers directly by opening a Github issue: <a href="https://github.com/eth-cscs/COSMA/issues" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/eth-cscs/COSMA/issues&source=gmail&ust=1648246525937000&usg=AFQjCNEHii6H5gWQWk5I4FZ-rnWWXXhHjw">https://github.com/eth-cscs/COSMA/issues</a></div><div><br></div><div>-Ole<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, March 24, 2022 at 10:25:32 PM UTC+1 <a href data-email-masked rel="nofollow">ma455...@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 Ole,<div><br></div><div>Thanks for your response. But I actually didn't use gsl when I compiled cp2k. My compiled file is attached. Please have a look.</div><div><br></div><div>Best,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年3月25日星期五 UTC+11 08:20:31<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 Hongyang,</div><div><br></div><div>we have been puzzled by this mysterious slowdown <a href="https://github.com/cp2k/cp2k/issues/1826" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/cp2k/cp2k/issues/1826&source=gmail&ust=1648246525937000&usg=AFQjCNGWwkiAJso-ZWrqk_-KH-2Lu293aQ">as well</a>. Yesterday we finally had a breakthrough: You have to remove `<span><span>-lgslcblas` from your ARCH file to ensure that the proper BLAS library gets linked.</span></span></div><div><span><span><br></span></span></div><div><span><span>-Ole</span></span></div><div><span><span><br></span></span></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, March 24, 2022 at 10:51:19 AM UTC+1 <a rel="nofollow">ma455...@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,<div><br></div><div>I'm just wondering are there any advantages of using COSMA instead of SCALAPACK for matrix multiplication? I found the speed of using COSMA is slower than SCALAPACK in SCF calculation.</div><div><br></div><div>Thanks,</div><div>Hongyang</div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>

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