[CP2K-user] [CP2K:21334] Speed comparation: the new versions of cp2k are slower than the old

[Jürg Hutter]

Hi

Yes, it is obvious, but why? Can you run the same job with both versions
such that the jobs finish correctly? Then there will be detailed timing
outputs that will give the necessary information to see what is going on.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of li lincai <lilincai20 at gmail.com>
Sent: Monday, April 7, 2025 9:31 AM
To: cp2k
Subject: Re: [CP2K:21333] Speed comparation: the new versions of cp2k are slower than the old

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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