Recommended hardware specifications for running CP2K

[Hanaa Sari]

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

[Jürg Hutter]

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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Hanaa Sari <hanaa.sar...@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

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