[CP2K-user] [CP2K:21333] Speed comparation: the new versions of cp2k are slower than the old

[li lincai]

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.


On Wednesday, February 26, 2025 at 5:46:05 PM UTC+8 Jürg Hutter wrote:

> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of li 
> lincai <lilin... 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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