[CP2K-user] [CP2K:20353] FFTW Wisdom File Error

[Santiago Movilla]

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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