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<p>Interesting.</p>
<p>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".</p>
<p>Are you using a different Linux distribution and/or version than Ubuntu
24.04.3 LTS?</p>
<p>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?</p>
<p>Though, the computer system I used had an AMD 5600G processor.</p>
<p>Was that using the computer system with an AMD processor with the
Zen 5 mircoarchitecture mentioned in your past post at [3]?</p>
[1]
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf">https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf</a><br>
[2] <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23783.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23783.html</a>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 9/2/2025 3:40 PM, Straus, Daniel B
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SA3PR03MB74651521E00F39680D95D3C0D106A@SA3PR03MB7465.namprd03.prod.outlook.com">
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<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt">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. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">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. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">This is
documented in the ifx release notes (<a
href="https://www.intel.com/content/www/us/en/developer/articles/release-notes/fortran-compiler/2025.html"
moz-do-not-send="true" class="moz-txt-link-freetext">https://www.intel.com/content/www/us/en/developer/articles/release-notes/fortran-compiler/2025.html</a>):<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><b><span
style="font-size:11.0pt">Configure Script Reports:
"linking to Fortran libraries from C fails"</span></b><span
style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><b><span
style="font-size:11.0pt">Symptom</span></b><span
style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt">When compiling with ifx,
a ./configure script generated by GNU Autconf reports an
error message similar to:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt"> 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<br>
configure: WARNING: FLIBS does not work<br>
checking for ifx flag to add single underscore to
external names... none<br>
checking for dummy main to link with Fortran 77
libraries... unknown<br>
configure: error: in '/path/to/build/dir':<br>
configure: error: linking to Fortran libraries from C
fails<br>
See `config.log' for more details<br>
make: *** [build/config.status] Error 1<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt">Examining the config.log file shows
that the error causing ./configure to exit was:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt"> ld: cannot find -loopopt=0<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><b><span
style="font-size:11.0pt">Problem </span></b><span
style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt">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.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><b><span
style="font-size:11.0pt">Solution for Users Downloading
Source Code</span></b><span style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt">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.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt">To update, first, install GNU
Autoconf-2.70 or newer, as described in
<a
href="https://www.intel.com/content/www/us/en/developer/articles/release-notes/fortran-compiler/2025.html#solution-for-package-maintainers"
moz-do-not-send="true">
Solution for Package Maintainers</a>, below.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt">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:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt"> autoreconf -if<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt">The resulting configure script
should be completed without the above error in FLIBS.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt">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.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><b><span
style="font-size:11.0pt">Solution for Package Maintainers</span></b><span
style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="font-size:11.0pt">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
<a
href="https://lists.gnu.org/archive/html/autotools-announce/2020-12/msg00001.html"
moz-do-not-send="true">
released </a>December 8, 2020. The source code is
available via git clone:
<a class="moz-txt-link-freetext" href="http://git.sv.gnu.org/r/autoconf.git">http://git.sv.gnu.org/r/autoconf.git</a>. GNU Autoconf
documentation is available through
<a href="https://www.gnu.org/software/autoconf/"
moz-do-not-send="true">GNU Autoconf Project Page</a>.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<div>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri",sans-serif"> </span><span
style="font-size:11.0pt;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Daniel
Straus<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Assistant
Professor<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Department
of Chemistry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Tulane
University<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">5088
Percival Stern Hall<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">6400
Freret Street<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">New
Orleans, LA 70118<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">(504)
862-3585<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><a
href="http://straus.tulane.edu/" moz-do-not-send="true"><span
style="color:#0563C1">http://straus.tulane.edu/</span></a></span><o:p> </o:p><br>
</p>
</div>
</div>
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