[QE-developers] Configuring with IFLAGS Seemingly Breaks Build Process

[James Telzrow]

Hello,

I've encountered an error when trying to build pw on macOS 15.6.1 using
FFTW3;
It seems that running the ./configure script with the IFLAGS parameter
specified somehow breaks the build process.

I started by trying to build pw.x using the following command:

./configure --enable-parallel=no CC=/opt/homebrew/bin/gcc-15
CPP=/opt/homebrew/bin/cpp-15


but this doesn't find the version of FFTW installed by homebrew, since I
see in the ./configure output the message "using internal copy of FFTW" and
"FFT_LIBS= " indicating that no FFT library was found.
Running "make pw.x" afterwards succeeds and I can run PWscf, but I want to
build it with FFTW3.

I first tried to resolve this by including the option
LIBDIRS="/opt/homebrew/lib" in my ./configure command.
This partially worked, because I saw in the configure script:

in /opt/homebrew/lib:  checking for library containing dfftw_execute_dft...
-lfftw3
-L/opt/homebrew/lib -lfftw3


and in the list of libraries that was found I see
"FFT_LIBS=-L/opt/homebrew/lib -lfftw3".
However this obviously won't work because I'm not including the necessary
files from FFTW:
when I run "make pw", compilation of fft_scalar.FFTW3.f90 fails as follows:

gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3
 -I/Users/jamestelzrow/Documents/Junk_Drawer/custom_qe_build/q-e//external/devxlib/src
-I.
-I/Users/jamestelzrow/Documents/Junk_Drawer/custom_qe_build/q-e//include
 -c fft_scalar.FFTW3.f90 -o fft_scalar.FFTW3.o
fft_scalar.FFTW3.f90:41:2:
  41 |
       |  1
Fatal Error: fftw3.f03: No such file or directory
compilation terminated.


While it isn't included in the error messsage, line 40 is "#include
"fftw3.f03"".
Obviously, gfortran needs to include the directory "/opt/homebrew/include".
It seems that the correct way to do this is to specify
"IFLAGS=-I/opt/homebrew/include" when calling ./configure, as follows:

./configure --enable-parallel=no CC=/opt/homebrew/bin/gcc-15
CPP=/opt/homebrew/bin/cpp-15 LIBDIRS="/opt/homebrew/lib"
IFLAGS="-I/opt/homebrew/include"


But when running "make pw" afterwards, although all the components of
FFTXlib are compiled successfully, compilation of write_upf_new.f90 fails
as follows:

gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3
 -I/Users/jamestelzrow/Documents/Junk_Drawer/custom_qe_build/q-e//external/devxlib/src
-I/opt/homebrew/include -I../UtilXlib -I. -c write_upf_new.f90 -o
write_upf_new.o
write_upf_new.f90:176:2:
 176 |     INTEGER :: nw, nb
        |  1  ~~~~~~~~~~~
Fatal Error: qe_version.h: No such file or directory
compilation terminated.


Line 175 in this file is #include "qe_version.h".
As I can see by looking at the output of "make pw" when building with QE's
internal copy of FFTW, this gfortran invocation should include
"-I/Users/jamestelzrow/Documents/Junk_Drawer/custom_qe_build/q-e//include",
as the header file "qe_version.h" lies in that directory.
Again, this directory is included when I run "make pw" after configuring
using the command

./configure --enable-parallel=no CC=/opt/homebrew/bin/gcc-15
CPP=/opt/homebrew/bin/cpp-15


but not when running "make pw" after using the command

./configure --enable-parallel=no CC=/opt/homebrew/bin/gcc-15
CPP=/opt/homebrew/bin/cpp-15 LIBDIRS="/opt/homebrew/lib"
IFLAGS="-I/opt/homebrew/include"


so it seems to me that including the IFLAGS parameter when calling
./configure breaks something.
I tried to resolve this by including
"-I/Users/jamestelzrow/Documents/Junk_Drawer/custom_qe_build/q-e//include"
in IFLAGS, running:

./configure --enable-parallel=no CC=/opt/homebrew/bin/gcc-15
CPP=/opt/homebrew/bin/cpp-15 LIBDIRS="/opt/homebrew/lib"
IFLAGS="-I/opt/homebrew/include
-I/Users/jamestelzrow/Documents/Junk_Drawer/custom_qe_build/q-e//include"


However, when running "make pw" after doing this, compilation of
cegterg.f90 fails as follows:

gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3
 -I/Users/jamestelzrow/Documents/Junk_Drawer/custom_qe_build/q-e//external/devxlib/src
-I/opt/homebrew/include
-I/Users/jamestelzrow/Documents/Junk_Drawer/custom_qe_build/q-e//include -I
../../LAXlib -I ../../UtilXlib -I. -c cegterg.f90 -o cegterg.o
cegterg.f90:38:7:
  38 |   USE device_memcpy_m, ONLY : dev_memcpy, dev_memset
       |       1
Fatal Error: Cannot open module file 'device_memcpy_m.mod' for reading at
(1): No such file or directory
compilation terminated.


Looking in the "q-e/external/devxlib/src" directory I see the file
"device_memcpy_mod.f90" where the "device_memcpy_m" module is defined, but
this directory doesn't contain any ".mod" or ".o" files, seemingly
indicating that nothing here was compiled.
However, in the output of "make pw" after running "./configure
--enable-parallel=no CC=/opt/homebrew/bin/gcc-15
CPP=/opt/homebrew/bin/cpp-15" (without any LIBDIRS or IFLAGS parameters) I
can see that these files do get compiled, once again making it seem like
the build process is broken somehow.

Is there some other way that I should be trying to build this, or is there
a problem with the configuration scripts or makefiles?

Thank you,

James Telzrow
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