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<p>Hello all,</p>
<p><br>
</p>
<p>thanks Gavin for your efforts concerning the ifx compiler and the
complete compilation of the code.</p>
<p><br>
</p>
<p>The compilation of the code with ifx is much faster, but the
compiled WIEN2k code is much faster when compiled with ifort
2021.13.1. <br>
</p>
<p>I have run a NMR calculation of KAlF4 with ifx and ifort compiled
code and the ifort compiled code takes half of the time of the ifx
compiled code (16 minutes vs. 28 minutes).</p>
<p>This is due to the fact that the handling of complex data is
still better done with ifort compiled code. I read a few postings
concerning this fact and I think this is still valid for the
current version of ifx.</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://community.intel.com/t5/Intel-Fortran-Compiler/IFX-vs-IFORT-performance-difference/m-p/1472018#M165800">https://community.intel.com/t5/Intel-Fortran-Compiler/IFX-vs-IFORT-performance-difference/m-p/1472018#M165800</a><br>
</p>
<p><br>
</p>
<p>Happy Christmas to all!</p>
<p>Michael<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 21.12.2024 um 18:02 schrieb Gavin
Abo:<br>
</div>
<blockquote type="cite"
cite="mid:09752fd0-f302-4620-9c6c-2a657502c9a2@gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<p>Thanks for the hint about using -O0 when using ifx 2025.0.4.</p>
<p>I compiled WIEN2k 24.1 with it, and it built without errors. I
was even able to compile elpa with it.</p>
<p>I documented the steps I used should others be interested in
them and put them in a file that should be at:<br>
</p>
<p><a class="moz-txt-link-freetext"
href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf"
moz-do-not-send="true">https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf</a></p>
<p>The TiC example also ran fine. Screenshots of it are in
another file here:<br>
</p>
<p><a class="moz-txt-link-freetext"
href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1%20TiC%20Example(ifx).pdf"
moz-do-not-send="true">https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1%20TiC%20Example(ifx).pdf</a></p>
Gavin<br>
WIEN2k user
<div class="moz-cite-prefix">On 10/30/2024 7:03 AM, Michael
Fechtelkord via Wien wrote:<br>
</div>
<blockquote type="cite"
cite="mid:d8eb9b2f-d8ef-41e3-b306-7917fa13bb4e@ruhr-uni-bochum.de">
<meta http-equiv="Content-Type"
content="text/html; charset=UTF-8">
<p>I just compiled the WIEN2k code with ifx (2025.0.0) again,
regarding Peter's recommendations .. and only a few errors
remain now (all compiled without optimisation using -O0 flag)
:<br>
</p>
<p><br>
</p>
<p>SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Fehler
1<br>
SRC_reformat/compile.msg:reformat.c:3:1: Fehler: Rückgabetyp
ist auf »int« voreingestellt [-Wimplicit-int]<br>
SRC_reformat/compile.msg:make: *** [Makefile:40: reformat.o]
Fehler 1<br>
<br>
SRC_3ddens<br>
ifx -o ./3ddens modules.o fft_modules.o 3ddens.o setfft2.o
stern.o rotdef.o rotato.o rotat.o charge.o
calculate_neighbours.o ylm.o radial.o sum.o interp.<br>
o gener.o vnorm.o latgen.o rotate.o reduc.o write_xsf.o
write_stm.o primitive_cell.o read_struct.o atom_sphere_dens.oÂ
-L/usr/local/lib64 -lfftw3 -lfftw3<br>
_omp -O0 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -DFFTW3 -DFFTW_OMP<br>
 -I/usr/local/include -qopenmp
-L/opt/intel/oneapi/mkl/2025.0/lib/ -lpthread -lm -ldl -liomp5<br>
/usr/lib64/gcc/x86_64-suse-linux/14/../../../../x86_64-suse-linux/bin/ld:
3ddens.o: in function `dfftw_init_threads_.t1225p':<br>
ifx24sU4Q.i:(.text+0xf797): undefined reference to
`dfftw_init_threads_'<br>
/usr/lib64/gcc/x86_64-suse-linux/14/../../../../x86_64-suse-linux/bin/ld:
3ddens.o: in function `dfftw_plan_with_nthreads_.t1230p':<br>
ifx24sU4Q.i:(.text+0xf7b7): undefined reference to
`dfftw_plan_with_nthreads_'<br>
make: *** [Makefile:65: 3ddens] Fehler 1<br>
<br>
SRC_reformat<br>
rm -f reformat.o <br>
cc -c reformat.c<br>
reformat.c:3:1: Fehler: Rückgabetyp ist auf »int«
voreingestellt [-Wimplicit-int]<br>
   3 | main(argc,argv)<br>
     | ^~~~<br>
make: *** [Makefile:40: reformat.o] Fehler 1</p>
<p><br>
</p>
<p>Best regards,</p>
<p><span style="white-space: pre-wrap">Michael</span></p>
<p><span style="white-space: pre-wrap">
</span></p>
<pre class="moz-signature" cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a class="moz-txt-link-abbreviated moz-txt-link-freetext"
href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de"
moz-do-not-send="true">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a class="moz-txt-link-freetext"
href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/"
moz-do-not-send="true">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
</pre>
</blockquote>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a class="moz-txt-link-abbreviated" href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a class="moz-txt-link-freetext" href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
</pre>
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