[CP2K-user] [CP2K:20359] Re: FFTW Wisdom File Error

[Frederick Stein]

 As a workaround, stick to the default ( FFTW_PLAN_TYPE ESTIMATE). This is 
well tested. I am able to reproduce the issue locally but currently do not 
know why it actually fails.

Frederick Stein schrieb am Donnerstag, 20. Juni 2024 um 10:58:22 UTC+2:

> Dear Santiago,
> Thank you for your report. This is apparently a bug. I am currently trying 
> to fix it such that it will still be part of the next release.
> Best,
> Frederick
>
> Santiago Movilla schrieb am Mittwoch, 19. Juni 2024 um 12:42:15 UTC+2:
>
>> Hi CP2K community,  
>>
>> I am trying to take advantage of the fftw pre-planning in my QM/MM 
>> calculation. However, I am unable to get CP2K to write or read the wisdom 
>> file.  
>>
>> If I start without wisdom file and defining PREFERRED_FFT_LIBRARY FFTW3, 
>> FFTW_PLAN_TYPE PATIENT and FFTW_WISDOM_FILE_NAME ./wisdom.dat, at the end 
>> of the cycles it throws the error message: 
>>
>>
>>
>>
>> *Error exporting wisdom to file wisdom.datpw/fft/fftw3_lib.F:161  ===== 
>> Routine Calling Stack =====             1 CP2K     *
>>
>> On the other hand, if I generate a generic wisdom using fftw-wisdom (same 
>> version, architecture, fftw plan type and OMP set up that I then use with 
>> CP2K), the error is: 
>>
>>
>>
>>
>> *Error importing wisdom from file 
>> wisdom_fftw-wisdom.datpw/fft/fftw3_lib.F:222 ===== Routine Calling Stack 
>> =====             1 CP2K   *
>>
>> I have tested with the container version 
>> cp2k_2024.1_mpich_generic_psmp.sif (arch=linux-rocky8-sapphirerapids) and 
>> also with the CP2K version 2024.1 available in spack for 
>> arch=linux-rocky8-skylake_avx512. The version of fftw in both cases is 
>> 3.3.10. 
>>
>> Does anyone have any hints as to what might be causing the problem?
>> By removing FFTW_WISDOM_FILE_NAME keyword from the input, the job 
>> terminates without error.  But I can't take advantage of the wisdom 
>> pre-planning.
>>
>> Best, 
>>
>> Santiago Movilla
>
>

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