[CP2K-user] [CP2K:20367] Re: FFTW Wisdom File Error

[Frederick Stein]

Dear Santiago,
If you have compiled CP2K yourself, can you recompile with the current 
master trunk and run CP2K with a wisdom file optimized from the script 
fftw-wisdom (delivered with FFTW3). With my bugfix, I was not able to run 
CP2K with a wisdom file optimized from a CP2K run but with an 
FFTW-optimized one (I have no idea why).
Best,
Frederick

Santiago Movilla schrieb am Donnerstag, 20. Juni 2024 um 17:43:39 UTC+2:

> Dear Frederick, 
> I would like to express my gratitude for all the assistance provided.
> I have conducted two trials with FFTW3 and FFTSG, and I have attached the 
> timings report. It appears that FFTSG results in superior performance. 
> I have not yet tested with the wisdom file, as I have not yet generated it 
> for the estimate plan type.
>
> Best, 
>
> Santiago Movilla
>
> On Thursday, June 20, 2024 at 4:40:51 PM UTC+2 Frederick Stein wrote:
>
>> I will push a bugfix. Now, I can get it running, if a wisdom file created 
>> from fftw-wisdom is used, but not if it was created during a CP2K run 
>> (better than nothing).
>> Can you provide the timing report (last part of the output file) to check 
>> the performance of your setup?
>>
>> Santiago Movilla schrieb am Donnerstag, 20. Juni 2024 um 16:32:57 UTC+2:
>>
>>> Sure!, I did. 
>>>
>>> Without this line the calculation works perfectly. It finishes without 
>>> error. The problem is when I want to read or write the wisdom file.
>>>
>>>
>>> On Thursday, June 20, 2024 at 4:24:39 PM UTC+2 Frederick Stein wrote:
>>>
>>>> Can you try it without the line with FFTW_WISDOM_FILE_NAME?
>>>>
>>>> Santiago Movilla schrieb am Donnerstag, 20. Juni 2024 um 16:22:54 UTC+2:
>>>>
>>>>> Dear Frederick, 
>>>>> Thank you very much for the answers. Even using the default (ESTIMATE) 
>>>>> I still get the same errors. I have decided to attach the input of my 
>>>>> calculation in case you can find any other error that may be related or, 
>>>>> taking advantage of your expertise, if you can suggest any other kind of 
>>>>> change that may speed up the calculation time. 
>>>>> Best,
>>>>> Santiago Movilla
>>>>>
>>>>>

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