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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