[CP2K-user] [CP2K:20927] Re: Slow AIMD Calculations and Memory Issues

[Jawad Elhamdaoui]

 Dear Frederick,

Thank you for your response.

I hope that the output file is uploaded correctly. It says that it exceeds
the 8 Mb limit, so I removed some in the middle.

Please let me know if you need any further details.

Best regards

Jawad

On Wed, Nov 27, 2024 at 3:13 PM Jawad Elhamdaoui <
jawadelhamdaoui11 at gmail.com> wrote:

> Dear Frederick,
>
> Thank you for your prompt response.
>
> Please find attached the output file. Regarding the input, I used the same
> file I uploaded earlier, but I commented out the cell part to restart the
> calculationa and add the restart part.
>
> Please let me know if you need any further details.
>
> Best regards
>
> Jawad
>
> On Wed, Nov 27, 2024 at 2:52 PM Frederick Stein <f.stein at hzdr.de> wrote:
>
>> 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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