[CP2K-user] [CP2K:21204] Speed comparation: the new versions of cp2k are slower than the old

[li lincai]

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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