[CP2K-user] [CP2K:20358] Re: FFTW Wisdom File Error

[Frederick Stein]

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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