[CP2K-user] [External] [CP2K:21833] Re: Unusable FFTW?

[Sheppard, Raymond W]

Hi again,
  Yes.  That was part of my original question and why I am stuck.

]$ ls -l /opt/cray/pe/fftw/3.3.10.10/x86_rome/include/
total 205
-rw-r--r-- 1 root root  2447 Feb  4  2025 fftw3.f
-rw-r--r-- 1 root root 55032 Feb  4  2025 fftw3.f03
-rw-r--r-- 1 root root 31986 Feb  4  2025 fftw3.h
-rw-r--r-- 1 root root 27203 Feb  4  2025 fftw3l.f03
-rw-r--r-- 1 root root 18678 Feb  4  2025 fftw3l-mpi.f03
-rw-r--r-- 1 root root 36969 Feb  4  2025 fftw3-mpi.f03
-rw-r--r-- 1 root root  9624 Feb  4  2025 fftw3-mpi.h
-rw-r--r-- 1 root root 25902 Feb  4  2025 fftw3q.f03

Not only is it there, I use it all of the time.  For example, NAMD and Amber both use the fftw module.  Cray builds and maintains it.  I only build packages like FFTW and HDF5 on the Red Hat machine.  If there were an issue, Cray (HPE) would know and fix it.  I have seen this type of thing if they were looking for a 32-bit library, but this is an include (text) file.
   Ray



________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Konstantin Tokarev <annulen at gmail.com>
Sent: Saturday, September 13, 2025 5:47 AM
To: cp2k
Subject: Re: [External] [CP2K:21833] Re: Unusable FFTW?

Error is:

configure:16952: /N/soft/sles15sp6/cp2k/build/cp2k-2025.2/tools/toolchain/build/libvdwxc-0.4.0/config/wrappers/wrap-mpicc -c -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -mtune=native -fpermissive  -I'/opt/cray/pe/fftw/3.3.10.10/x86_rome/include' conftest.c >&5
conftest.c:65:10: fatal error: fftw3.h: No such file or directory
   65 | #include <fftw3.h>
      |          ^~~~~~~~~
compilation terminated.

Does file /opt/cray/pe/fftw/3.3.10.10/x86_rome/include/fftw3.h exist?

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