[CP2K-user] [CP2K:20420] Re: FFTW Wisdom File Error

[Santiago Movilla]

Dear Frederick,

The devel version has finally been installed in my computer center and 
optimized for the architecture. I have tested the wisdom file generated via 
fftw-wisdom and found it to be functioning without any issues (just for 
estimate planning). For the time being, I believe this is the most 
effective approach, as it offers a performance boost. Please let me know 
the progress of the new release and about its compatibility with other 
types of plans in the wisdom file.

Thank you for the support, 
Best,

Santiago Movilla

On Thursday, June 20, 2024 at 9:25:41 PM UTC+2 Frederick Stein wrote:

> Dear Santiago,
> Regarding the version: There will be a new version in 1-2 weeks if that is 
> more suitable for your compute center.
> I have just tried. It did work for me (at least with different planning 
> types and a wisdom file for patient). I didn't check the number of threads. 
> The details of the library are unknown to me. It is also difficult to check 
> because there is no direct source code of FFTW3 available as it is the case 
> with other libraries.
> Tell me as soon as you have any news.
> Best,
> Frederick
>
> Santiago Movilla schrieb am Donnerstag, 20. Juni 2024 um 18:37:38 UTC+2:
>
>> 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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