[CP2K-user] [CP2K:20929] Re: Slow AIMD Calculations and Memory Issues

[Frederick Stein]

There is no output file. You can remove all steps except from one. In 
doubt, compress it or share a link to the output file.

Jawad Elhamdaoui schrieb am Donnerstag, 28. November 2024 um 10:59:46 UTC+1:

>  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 <jawadelh... 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.s... 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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>>>
>>

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