[CP2K-user] [CP2K:20925] Re: Slow AIMD Calculations and Memory Issues

[Frederick Stein]

Dear Jawad,
Without any output file, it is hard to guess what the issue is. Could you 
maybe run a short MD (a few frames) and provide the output file? I am 
especially interested in the statistics part at the end of the output file 
(Timing report, "MEMORY| Estimated peak process memory [MiB]"). Please 
provide the full input file you used (not necessarily the geometry files) 
because you commented out the cell definition in your input file.
Best,
Frederick

Jawad Elhamdaoui schrieb am Mittwoch, 27. November 2024 um 14:26:48 UTC+1:

> Dear CP2K Community,
>
> I am facing issues with my AIMD calculations. My *system size is *162 
> atoms, and I run on an *HPC setup of* 500 CPUs. 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,
>
> Jawad
>

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