[CP2K-user] [CP2K:21845] Recommended hardware specifications for running CP2K

[Hanaa Sari]

Thanks a lot for your guidance.

Le lun. 15 sept. 2025, 12:31, Jürg Hutter <hutter at chem.uzh.ch> a écrit :

> Hi
> our recent workstations for QS DFT calculations are
>
> AMD EPYC 7763 64-Core Processor
> 512 GB memory
> 2 TB  SSD disk
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Hanaa
> Sari <hanaa.sarimohammed at gmail.com>
> Sent: Sunday, September 14, 2025 10:46 AM
> To: cp2k
> Subject: [CP2K:21834] Recommended hardware specifications for running CP2K
>
> Hello everyone,
>
> I am currently running CP2K calculations ( geometry optimizations,
> transition states, surfaces...) and I would like to get some advice
> regarding the recommended hardware for an efficient workstation setup.
>
> In particular, I would like to know:
>
>   *   What is a good balance between CPU frequency and number of cores for
> CP2K?
>
>   *   How much memory (RAM per core) is generally advised for
> medium-to-large systems?
>
>   *   Are there clear advantages in using GPUs for standard DFT
> calculations in CP2K?
>
>   *   Any practical examples of hardware setups that have worked well for
> you (e.g., CPU model, RAM size, SSD requirements)?
>
> I would greatly appreciate any insights or references to official
> guidelines, as I want to make sure the machine I build will be well suited
> for CP2K workloads.
>
> Thank you very much in advance for your help.
>
> Best regards,
>
> Hanaa SARI
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k+unsubscribe at googlegroups.com>.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/5be6c19c-b24c-43c8-b964-b0bb61c81e82n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/5be6c19c-b24c-43c8-b964-b0bb61c81e82n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/ZR0P278MB075952F2854C6913367C1EB49F15A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAOO3-sJe4JmcuvTy-jMdb8ZQH_qtgJPbsULFvPhzesZV9YvLSQ%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250922/b86238cd/attachment.htm>