I have tested a Pt-IL (ionic liquid) system on my workstation, and the input and log file are attached as below: Is is obvious that cp2k2025.1 is slower than cp2k2023.1.<div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 26, 2025 at 5:46:05 PM UTC+8 Jürg Hutter wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Can you have a look at the detailed timings at the end of your test jobs? Do you see a specific routine causing the slow down or are all parts running slower? If you post that information we can have a deeper look? regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of li lincai <<a href data-email-masked rel="nofollow">lilin...@gmail.com</a>> Sent: Tuesday, February 25, 2025 2:54 AM To: cp2k Subject: [CP2K:21204] Speed comparation: the new versions of cp2k are slower than the old Dear cp2k developers: I found that the new versions of CP2K are slower than the old ones. I installed CP2K-2023.1, 2023.2, and 2025.1 on my computer. CP2K-2025.1 is much slower than CP2K-2023.1 when running the same task. My computer's CPU is EPYC-7V12, and my system is Rocky linux 9.2. I tested at least two systems; one is Pt-water system ( about 300 atoms), and another is the ionic liquid system (about 500 atoms, including C H O F S N), the results are same that CP2K-2025.1 is much slower than CP2K-2023.1. For example, CP2K-2025.1 need 2.7 s while CP2K-2023.1. just need 1.9 s for one SCF step. I compiled CP2K with GCC 11 and MKL math library. Do these default parameters has improved their accuracy, or I wrongly compiled my CP2K? -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/f7011633-4f1d-4ea3-841e-9744f37b6d3dn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/f7011633-4f1d-4ea3-841e-9744f37b6d3dn%2540googlegroups.com&source=gmail&ust=1744097141841000&usg=AOvVaw29vdEGIZS9jpHroDXR-IOu">https://groups.google.com/d/msgid/cp2k/f7011633-4f1d-4ea3-841e-9744f37b6d3dn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/f7011633-4f1d-4ea3-841e-9744f37b6d3dn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/f7011633-4f1d-4ea3-841e-9744f37b6d3dn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1744097141841000&usg=AOvVaw1y18ir7ImbSlEf-JXqXXQZ">https://groups.google.com/d/msgid/cp2k/f7011633-4f1d-4ea3-841e-9744f37b6d3dn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/71c11b2b-4455-40fc-8138-a659187a241bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/71c11b2b-4455-40fc-8138-a659187a241bn%40googlegroups.com</a>.