[CP2K-user] [CP2K:20351] FFTW "Wisdom" 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


On Monday, March 30, 2015 at 4:43:44 PM UTC+2 Iain Bethune wrote:

> Hi Martin,
>
> To really check it is working, I would run again with FFTW_PLAN_TYPE 
> PATIENT and FFTW_WISDOM_FILE_NAME set to the location of your file - this 
> should still read the wisdom, and the planning time should be much shorter, 
> while still giving the expected performance. 
>
> - Iain
>
> --
>
> Iain Bethune
> Project Manager, EPCC
>
> Email: ibet... at epcc.ed.ac.uk
> Twitter: @IainBethune
> Web: http://www2.epcc.ed.ac.uk/~ibethune
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> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, 
> EH9 3FD
>
> > On 30 Mar 2015, at 15:16, M. Brehm <brehmin... at googlemail.com> wrote:
> > 
> > Hi,
> > 
> > thank you for the detailed explanation. I just tried a small example 
> with just one single calculation. I was able to create a Wisdom file with 
> FFTW_PLAN_TYPE PATIENT just by specifying FFTW_WISDOM_FILE_NAME. Running 
> the same calculation without FFTW_PLAN_TYPE PATIENT, but reading that 
> Wisdom file instead, gives exactly the same performance as above. That's 
> great. Thank you again for enlightening this :-)
> > 
> > Best regards,
> > Martin
> > 
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