I solved my troubles. They stem from using the *.tgz version of the download. Using the *.bz2 version cleaned up most of the troubles.<div> Ray </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, October 1, 2025 at 10:07:29 PM UTC-4 Sheppard, Raymond W wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hello again, I had to take some vacation days. So I just passively hoped you could find the issues. Since I have been back, I located two. A few versions back, GNU started strictly interpreting pointer declarations. So, if one is declared "long" and another "long long" they are mismatched now, even though both refer to a 64-bit pointer. In this case, one is actually in a struct. So it is not recognized. The fix for this was to set CFLAGS with -Wno-incompatible-pointer-types. That only got partway. For some reason, LD_LIBRARY_PATH is being ignored in the libvdwxc-0.4.0 configure. $ printenv LD_LIBRARY_PATH /opt/cray/pe/fftw/<a href="http://3.3.10.10/x86_rome/lib:/N/soft/sles15/atlas/gnu/3.10.3/lib:/opt/cray/pe/mpich/8.1.32/ucx/gnu/12.3/lib:/opt/cray/pe/ucx/1.14.0/ucx/lib:/opt/cray/pe/papi/7.2.0.1/lib64" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/lib:/N/soft/sles15/atlas/gnu/3.10.3/lib:/opt/cray/pe/mpich/8.1.32/ucx/gnu/12.3/lib:/opt/cray/pe/ucx/1.14.0/ucx/lib:/opt/cray/pe/papi/7.2.0.1/lib64&source=gmail&ust=1759854827791000&usg=AOvVaw2kDOLYFO8FEyVTZVQe3zHb">3.3.10.10/x86_rome/lib:/N/soft/sles15/atlas/gnu/3.10.3/lib:/opt/cray/pe/mpich/8.1.32/ucx/gnu/12.3/lib:/opt/cray/pe/ucx/1.14.0/ucx/lib:/opt/cray/pe/papi/7.2.0.1/lib64</a> By manually inserting "-L/opt/cray/pe/fftw/<a href="http://3.3.10.10/x86_rome/lib:/N/soft/sles15/atlas/gnu/3.10.3/lib" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/lib:/N/soft/sles15/atlas/gnu/3.10.3/lib&source=gmail&ust=1759854827791000&usg=AOvVaw033sDPypGXvCfjipf5eeJs">3.3.10.10/x86_rome/lib:/N/soft/sles15/atlas/gnu/3.10.3/lib</a>" in the compile line of the FFTW test in configure, it finished and I was able to "make" and "make install" the library directly with: ./configure --prefix=/N/soft/sles15sp6/cp2k/build/cp2k-2025.2/tools/toolchain/install --with-fftw --with-mpi So I went back to run your install_cp2k_toolchain.sh The problem now though is that does not know the library was built. It throws away the good version, downloads a fresh tar file and then reports the error I just fixed. How do I tell your script either to look for the version in install, or just skip the new download? Thanks. Ray ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Sheppard, Raymond W <<a href data-email-masked rel="nofollow">rshe...@iu.edu</a>> Sent: Tuesday, September 16, 2025 6:27 AM To: cp2k Subject: Re: [External] [CP2K:21839] Re: Unusable FFTW? Hi again, Just for fun (and to prove the fftw3 module, I wrote a real, toy program that works idf I change the compile line a little from theirs: cat shouldwork.c #include <fftw3.h> #include <stdio.h> int main() { int N = 8; // Define the size of the arrays fftw_complex *in, *out; fftw_plan p; // Allocate memory for the input and output arrays in = (fftw_complex*) fftw_malloc(sizeof(fftw_complex) * N); out = (fftw_complex*) fftw_malloc(sizeof(fftw_complex) * N); // Create the FFTW plan p = fftw_plan_dft_1d(N, in, out, FFTW_FORWARD, FFTW_ESTIMATE); // Execute the plan fftw_execute(p); // Clean up fftw_destroy_plan(p); fftw_free(in); fftw_free(out); return 0; } Compile line: mpicc -o should_work shouldwork.c -I/opt/cray/pe/fftw/<a href="http://3.3.10.10/x86_rome/include" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/include&source=gmail&ust=1759854827791000&usg=AOvVaw0SpQk5hNjIXoxiPtHXF_F3">3.3.10.10/x86_rome/include</a> -L/opt/cray/pe/fftw/<a href="http://3.3.10.10/x86_rome/lib" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/lib&source=gmail&ust=1759854827791000&usg=AOvVaw233ciwjLNlpGJxClTLP9ym">3.3.10.10/x86_rome/lib</a> -lfftw3_mpi -lfftw3 -lm [rsheppar@login1:28 libvdwxc-0.4.0]$ Ray again ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Sheppard, Raymond W <<a href data-email-masked rel="nofollow">rshe...@iu.edu</a>> Sent: Monday, September 15, 2025 5:17 PM To: cp2k Subject: Re: [External] [CP2K:21837] Re: Unusable FFTW? Hi, Sorry I was slow, but I have been working in the yard over the weekend. I think I found their conftest.c: #include <fftw3.h> int main () { fftw_plan *plan; fftw_complex *a1, *a2; fftw_execute_dft(plan, a1, a2); ; return 0; } I renamed the file a little and get errors related to their code. I did notice they put their directory in quotes. I do not think that matters because there is only one, but let me check. Nope, same result as below. $ mpicc -c -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -mtune=native -fpermissive -I/opt/cray/pe/fftw/<a href="http://3.3.10.10/x86_rome/include" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/include&source=gmail&ust=1759854827791000&usg=AOvVaw0SpQk5hNjIXoxiPtHXF_F3">3.3.10.10/x86_rome/include</a> -o rayfftw.test fftw.test.c fftw.test.c: In function ‘main’: fftw.test.c:9:26: warning: passing argument 1 of ‘fftw_execute_dft’ from incompatible pointer type [-Wincompatible-pointer-types] 9 | fftw_execute_dft(plan, a1, a2); | ^~~~ | | | struct fftw_plan_s ** In file included from fftw.test.c:1: /opt/cray/pe/fftw/<a href="http://3.3.10.10/x86_rome/include/fftw3.h:196:41" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/include/fftw3.h:196:41&source=gmail&ust=1759854827791000&usg=AOvVaw3SDy-J_P9_rGjTT90j9gBi">3.3.10.10/x86_rome/include/fftw3.h:196:41</a>: note: expected ‘fftw_plan’ {aka ‘struct fftw_plan_s * const’} but argument is of type ‘struct fftw_plan_s **’ 196 | FFTW_CDECL X(execute_dft)(const X(plan) p, C *in, C *out); \ | ~~~~~~~~~~~~~~^ /opt/cray/pe/fftw/<a href="http://3.3.10.10/x86_rome/include/fftw3.h:465:1" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/include/fftw3.h:465:1&source=gmail&ust=1759854827791000&usg=AOvVaw0Egxwk58V5QByK5U0I8rRk">3.3.10.10/x86_rome/include/fftw3.h:465:1</a>: note: in expansion of macro ‘FFTW_DEFINE_API’ 465 | FFTW_DEFINE_API(FFTW_MANGLE_DOUBLE, double, fftw_complex) | ^~~~~~~~~~~~~~~ gcc: warning: -I/opt/cray/pe/fftw/<a href="http://3.3.10.10/x86_rome/include" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/include&source=gmail&ust=1759854827791000&usg=AOvVaw0SpQk5hNjIXoxiPtHXF_F3">3.3.10.10/x86_rome/include</a>: linker input file unused because linking not done gcc: error: -I/opt/cray/pe/fftw/<a href="http://3.3.10.10/x86_rome/include" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/include&source=gmail&ust=1759854827791000&usg=AOvVaw0SpQk5hNjIXoxiPtHXF_F3">3.3.10.10/x86_rome/include</a>: linker input file not found: No such file or directory Ray again ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Konstantin Tokarev <<a href data-email-masked rel="nofollow">ann...@gmail.com</a>> 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/<a href="http://3.3.10.10/x86_rome/include" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://3.3.10.10/x86_rome/include&source=gmail&ust=1759854827791000&usg=AOvVaw0SpQk5hNjIXoxiPtHXF_F3">3.3.10.10/x86_rome/include</a>' conftest.c >&5 conftest.c:65:10: fatal error: fftw3.h: No such file or directory 65 | #include <fftw3.h> | ^~~~~~~~~ compilation terminated. 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