FFT library FFTW3 is not available ....

[vasanth kumar]

Hi

I tried to reproduce the one of the presentation given in https://www.archer2.ac.uk/training/courses/201013-cp2k/

but It is ended with  WARNING : FFT library FFTW3 is not available  Trying FFTSG as a default

pl find the inp and out files 

pl suggest the solution

your help greatly appreciated

thank you

--

With Regards

Dr. V. Vasantha Kumar

Assoc. Prof. of Physics

Vignan Institute of Technology and Science

Hyderabad.

Mob:9959363113

[Krack Matthias (PSI)]

Hi

 

It seems your CP2K executable does not include the FFTW library. Check, if your CP2K executable was compiled with the –D__FFTW flag.

 

Matthias

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[vasanth kumar]

hi Matthias

tq for reply. I installed cp2k via cygwin on windows pc .

I am seeing a file as libcp2kfft in the lib folder.

I used an  arch file to compile the cp2k. arch file is attached to your reference. 

Thank you for help

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[Krack Matthias (PSI)]

Hi

 

The arch file does not include the flag –D__FFTW and thus that lib is not available. Just use the default FFT lib FFTSG which is part of the CP2K code.

You may select the FFTSG as the preferred FFT lib (see https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#PREFERRED_FFT_LIBRARY) to get rid of the warning.

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[vasanth kumar]

Hi Matthias

I tried to compile cp2k-7.1 in cygwin with the edited arch file, but got an error. 

pl find attached arch file and error screenshot. 

Thank you for help

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[Krack Matthias (PSI)]

Hi

 

no clue how to fix that, since I am not using Cygwin. I can only suggest to build CP2K on a system running a Linux OS.

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