[CP2K-user] [CP2K:21217] Speed comparation: the new versions of cp2k are slower than the old

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of li lincai <lilincai20 at gmail.com>
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?

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