Hi <div> Thanks for your message!</div><div>Both CP2K versions are installed by toolchain. OpenMPI 4.14 for CP2K23.1 and OpenMPI 5.06 for CP2K25.1.<div>To manage multiple versions of CP2K, each version is separated in the .bashrc file to avoid messes. So, I can promise that the OpenMPI versions and CP2K versions are strictly corresponded. </div><div><div><br /></div></div></div><div><span style="color: rgb(80, 0, 80);">regards </span></div><div><span style="color: rgb(80, 0, 80);">LCL</span></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, April 14, 2025 at 7:53:16 PM UTC+8 Jürg Hutter 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
<br>
<br>thank you for the outputs.
<br>It looks to me that the main part of the difference comes from MPI library calls.
<br>Check the timings for "mp_alltoall_z22v".
<br>Can you check what MPI is used for the different versions of CP2K?
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>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>>
<br>Sent: Friday, April 11, 2025 8:27 AM
<br>To: cp2k
<br>Subject: Re: [CP2K:21361] Speed comparation: the new versions of cp2k are slower than the old
<br>
<br>I have tested two systems; one has atoms, and the other has 744 atoms. The two tasks ended normally, and their log information and input files are attached.
<br>Thanks for cp2k developers' answers.
<br>
<br>On Monday, April 7, 2025 at 3:45:01 PM UTC+8 Jürg Hutter wrote:
<br>Hi
<br>
<br>Yes, it is obvious, but why? Can you run the same job with both versions
<br>such that the jobs finish correctly? Then there will be detailed timing
<br>outputs that will give the necessary information to see what is going on.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>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>>
<br>Sent: Monday, April 7, 2025 9:31 AM
<br>To: cp2k
<br>Subject: Re: [CP2K:21333] Speed comparation: the new versions of cp2k are slower than the old
<br>
<br>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.
<br>
<br>
<br>On Wednesday, February 26, 2025 at 5:46:05 PM UTC+8 Jürg Hutter wrote:
<br>Hi
<br>Can you have a look at the detailed timings at the end of your test jobs?
<br>Do you see a specific routine causing the slow down or are all parts running slower?
<br>If you post that information we can have a deeper look?
<br>regards
<br>JH
<br>
<br>________________________________________
<br>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>>
<br>Sent: Tuesday, February 25, 2025 2:54 AM
<br>To: cp2k
<br>Subject: [CP2K:21204] Speed comparation: the new versions of cp2k are slower than the old
<br>
<br>Dear cp2k developers:
<br>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.
<br>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.
<br>I compiled CP2K with GCC 11 and MKL math library.
<br>Do these default parameters has improved their accuracy, or I wrongly compiled my CP2K?
<br>
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