[Wien] FFTW and ifx/icx issue relevant to WIEN2k
Michael Fechtelkord
Michael.Fechtelkord at ruhr-uni-bochum.de
Wed Sep 3 10:37:39 CEST 2025
Hello all,
that is a well known problem .. I wrote about that already in January.
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23599.html
In Addition to the glibc 2.42 IFUNC modff problem I found that they made
a bug fix for the functions in this release, which maybe induced a new bug.
https://sourceware.org/bugzilla/show_bug.cgi?id=33173
Best regards,
Michael
Am 03.09.2025 um 06:29 schrieb Gavin Abo:
>
> Interesting.
>
> The install instructions using ifx for WIEN2k 24.1 that used Ubuntu
> 24.04.2 LTS, ifx version 2025.1.0, and elpa version 2025.01.001 was
> out dated. I recently updated them at [1] to use Ubuntu 24.04.3 LTS,
> ifx version 2025.2.1, and elpa version 2025.06.001. When I compiled
> fftw version 3.3.10, I didn't have to use "autoreconf -if".
>
> Are you using a different Linux distribution and/or version
> than Ubuntu 24.04.3 LTS?
>
> Did you have all 12 patch files at [2] for WIEN2k 24.1 applied when
> you compiled where some of them are needed for using ifx?
>
> Though, the computer system I used had an AMD 5600G processor.
>
> Was that using the computer system with an AMD processor with the Zen
> 5 mircoarchitecture mentioned in your past post at [3]?
>
> [1]
> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf
> [2] https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23783.html
>
>
> Kind Regards,
>
> Gavin
> WIEN2k user
>
> On 9/2/2025 3:40 PM, Straus, Daniel B wrote:
>>
>> I have been troubleshooting the compilation of WIEN2k on a new
>> workstation using the ifx compiler. The main issue I was having was
>> related to compilation errors in 3ddens as well as in lapw1, but the
>> lapw1 compilation errors only occurred when I attempted to link ELPA.
>>
>> The cause of the compilation errors was FFTW. The configure script
>> included with FFTW version 3.3.10 is not compatible with the new
>> Intel compilers (icx/ifx etc.) unless an additional step is taken;
>> otherwise, icx is unable to link FFTW to the applicable Fortran
>> libraries.
>>
>> To fix this issue, the FFTW configure script must be updated using
>> autoconf version 2.70 or greater by running the command “autoreconf
>> -if” in the directory where the FFTW tarball was extracted. Once I
>> did this, recompiled FFTW, and then recompiled WIEN2k, there were no
>> compilation errors for 3ddens and lapw1 with ELPA.
>>
>> This is documented in the ifx release notes
>> (https://www.intel.com/content/www/us/en/developer/articles/release-notes/fortran-compiler/2025.html):
>>
>> *Configure Script Reports: "linking to Fortran libraries from C fails"*
>>
>> *Symptom*
>>
>> When compiling with ifx, a ./configure script generated by GNU
>> Autconf reports an error message similar to:
>>
>> checking for Fortran 77 libraries of ifx... -loopopt=0
>> -L/lib/../lib64 -L/lib/../lib64/ -L/usr/lib/../lib64
>> -L/usr/lib/../lib64/ -L/lib64 -L/lib/ -L/usr/lib64 -L/usr/lib
>> -lifport -lifcoremt -limf -lsvml -lm -lipgo -lirc -lpthread -lirc_s -ldl
>> configure: WARNING: FLIBS does not work
>> checking for ifx flag to add single underscore to external
>> names... none
>> checking for dummy main to link with Fortran 77 libraries... unknown
>> configure: error: in '/path/to/build/dir':
>> configure: error: linking to Fortran libraries from C fails
>> See `config.log' for more details
>> make: *** [build/config.status] Error 1
>>
>> Examining the config.log file shows that the error causing
>> ./configure to exit was:
>>
>> ld: cannot find -loopopt=0
>>
>> *Problem *
>>
>> In trying to determine libraries needed to link Fortran code with C
>> or C++ code, GNU Autoconf 2.69 and earlier mistakenly interprets
>> -loopopt=0 in -mllvm -loopopt=0 in verbose compiler output as a
>> linker flag. GNU Autoconf then adds -loopopt=0 to the FLIBS
>> variable, which is passed to the linker. The linker then looks for a
>> non-existent library causing the test to fail.
>>
>> *Solution for Users Downloading Source Code*
>>
>> Please inform the maintainers of packages impacted by this error
>> about the problem and refer them to this release note. Projects vary
>> in how they handle configure scripts; however, some general rules
>> apply. Users who need a solution before the package maintainer can
>> respond can update the configure script themselves. The difficulty of
>> updating depends on how the package is distributed.
>>
>> To update, first, install GNU Autoconf-2.70 or newer, as described in
>> Solution for Package Maintainers
>> <https://www.intel.com/content/www/us/en/developer/articles/release-notes/fortran-compiler/2025.html#solution-for-package-maintainers>,
>> below.
>>
>> After installing the updated autoconf in the user's path, packages
>> that distribute the configure.ac file along with the configure
>> script can be updated simply by running:
>>
>> autoreconf -if
>>
>> The resulting configure script should be completed without the above
>> error in FLIBS.
>>
>> It is not uncommon for project maintainers to remove the configure.ac
>> file from a source distribution in a tar or zip archive. In that
>> case, the user usually needs to download the project from its code
>> repository, and build according to the project's instructions.
>> Sometimes a version of the configure script is committed to version
>> control and not automatically regenerated. In that case, either
>> running autoreconf -if as described above, or deleting the configure
>> script often triggers it to be regenerated. Ideally, documentation
>> for the project will describe how to rebuild the configure script.
>>
>> *Solution for Package Maintainers*
>>
>> To prevent users from seeing errors, update to GNU Autoconf to
>> version 2.70 or later and re-generate the project configure script.
>> GNU Autoconf-2.70 was released
>> <https://lists.gnu.org/archive/html/autotools-announce/2020-12/msg00001.html>December
>> 8, 2020. The source code is available via git clone:
>> http://git.sv.gnu.org/r/autoconf.git. GNU Autoconf documentation is
>> available through GNU Autoconf Project Page
>> <https://www.gnu.org/software/autoconf/>.
>>
>> Daniel Straus
>>
>> Assistant Professor
>>
>> Department of Chemistry
>>
>> Tulane University
>>
>> 5088 Percival Stern Hall
>>
>> 6400 Freret Street
>>
>> New Orleans, LA 70118
>>
>> (504) 862-3585
>>
>> http://straus.tulane.edu/ <http://straus.tulane.edu/>
>>
>
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--
Dr. Michael Fechtelkord
Institut für Geowissenschaften
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email:Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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