[CP2K-user] [CP2K:14126] FFT library FFTW3 is not available ....

[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.

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of vasanth kumar
Sent: Dienstag, 27. Oktober 2020 18:03
To: cp... at googlegroups.com
Subject: Re: [CP2K:14126] FFT library FFTW3 is not available ....

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
[image.png]

On Tue, 27 Oct 2020 at 14:20, Krack Matthias (PSI) <matthi... at psi.ch<mailto:matthi... at psi.ch>> wrote:
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.

Matthias

From: cp... at googlegroups.com<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of vasanth kumar
Sent: Dienstag, 27. Oktober 2020 09:39
To: cp... at googlegroups.com<mailto:cp... at googlegroups.com>
Subject: Re: [CP2K:14118] FFT library FFTW3 is not available ....

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


On Tue, 27 Oct 2020 at 13:24, Krack Matthias (PSI) <matthi... at psi.ch<mailto:matthi... at psi.ch>> wrote:
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

From: cp... at googlegroups.com<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of vasanth kumar
Sent: Dienstag, 27. Oktober 2020 06:01
To: cp... at googlegroups.com<mailto:cp... at googlegroups.com>
Subject: [CP2K:14116] FFT library FFTW3 is not available ....


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
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With Regards
Dr. V. Vasantha Kumar
Assoc. Prof. of Physics
Vignan Institute of Technology and Science
Hyderabad.
Mob:9959363113
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--
With Regards
Dr. V. Vasantha Kumar
Assoc. Prof. of Physics
Vignan Institute of Technology and Science
Hyderabad.
Mob:9959363113
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