[CP2K-user] [CP2K:20370] Re: FFTW Wisdom File Error

[Santiago Movilla]

Dear Frederick, 

Yes, I am using version 2024.1. Right now it is impossible for me to 
recompile the one from the Github repository (ITS must do it). Tomorrow as 
soon as they can I will do it and let you know what happens. 

On the other hand, if you create the wisdom with the default patient, then 
the pre-planned routines cannot be used in CP2K in ESTIMATE type mode, or 
is it possible? I thought FFTW was strict about the architecture, the work 
plan and the number of threads.

Thanks for the help today, when I have new tests I will let you know here. 

Best, 

Santiago 

On Thursday, June 20, 2024 at 6:27:53 PM UTC+2 Frederick Stein wrote:

> Dear Santiago,
> That is interesting. I used "./fftw-wisdom -v -c -o wisdom", i.e. I 
> optimized in patient mode (default). I do not know the internals of FFTW3 
> too well. Unfortunately, they do not provide any hint what the actual issue 
> is.
> According to your CP2K output, you are using the latest release (2024.1), 
> not the development version? If you use an official release, is it possible 
> for you to pull and compile the current master trunk of the CP2K Github 
> repository? This one has the fix (which will hopefully work for you). Your 
> version is too old for sure.
> Best,
> Frederick
>
> Santiago Movilla schrieb am Donnerstag, 20. Juni 2024 um 18:07:41 UTC+2:
>
>> Dear Frederick, 
>>
>> I have tried to do it now. I got the same error again (Error importing 
>> wisdom from file...) I attach the file by which I create the wisdom file 
>> (using fftw-wisdom), in case there is any irregularity in this one. I also 
>> attach the CP2K output in case in the technical details printed by the 
>> program, at the beginning of the execution, you can detect any error in the 
>> installation.
>>
>> I don't know why it works for you and not for me. 
>>
>> Best, 
>>
>> Santiago Movilla
>>
>> On Thursday, June 20, 2024 at 5:49:29 PM UTC+2 Frederick Stein wrote:
>>
>>> 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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