[CP2K-user] [CP2K:20922] Slow AIMD Calculations and Memory Issues

[Jawad Elhamdaoui]

Dear CP2K Community,

I am facing issues with my AIMD calculations. My system has 162 atoms and 
runs on an HPC setup with 500 CPUs. The Problem Is that each step takes ~15 
minutes, and I also encounter out-of-memory errors.

I suspect the issues might be due to input settings or parallelization 
inefficiencies. Could you please advise how to optimize performance and 
memory usage for a system of this size?

I appreciate your help!

Best regards,

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