<div dir="auto"><div><div>Sorry, but I would disagree with running autoreconfig unless you are familiar with the GNU auto codes. That is not trivial.</div><div dir="auto"><br></div><div dir="auto">Add -qopenmp and also enable it.</div><div dir="auto"><br></div><div dir="auto">Also -xAVX2 only if that is all you have. Most modern cpus are now AVX512, so -xHost or -axHost is better, or -(a)xAVX512.</div><div dir="auto"><br></div><div dir="auto">Avoid the buggy 2025 001 (previous email)</div><div dir="auto"><br></div><div dir="auto">Lastly, at least with ifort I never use -O3, it is normally slower.</div><div dir="auto"><br></div><div dir="auto">N.B., -ipo4 maybe, but you then have to hack <a href="http://configure.ac">configure.ac</a> to turn off the compilation of tests.</div><div><br></div><div data-smartmail="gmail_signature">___<br>Emeritus Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Thu, May 15, 2025, 05:01 Michael Fechtelkord via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
<div text="#000000" bgcolor="#FFFFFF">
<p>it could also help to run "autoreconf -vif" in the ELPA root
directory before running configure</p>
<p><br>
</p>
<div>Am 15.05.2025 um 11:57 schrieb Michael
Fechtelkord via Wien:<br>
</div>
<blockquote type="cite">
<p>Hello everybody,</p>
<p><br>
</p>
<p>I recommend to follow the ELPA install guide for Intel CPUs at:</p>
<p><a href="https://gitlab.mpcdf.mpg.de/elpa/elpa/-/blob/master/documentation/INSTALL.md" target="_blank" rel="noreferrer">https://gitlab.mpcdf.mpg.de/elpa/elpa/-/blob/master/documentation/INSTALL.md</a></p>
<p><br>
</p>
<p>I tried configuring ELPA with " -rpath,$MKLROOT/lib/intel64" -
(Section 2.4 of ELPA Installation Guide) there was no error et
all during the configure script. I use also ifx and icx version
2025.1</p>
<p>Flags are:</p>
<p>FCFLAGS="-O3 -xAVX2 -qopenmp" CFLAGS="-O3 -xAVX2 -qopenmp"
--enable-option-checking=fatal \<br>
SCALAPACK_LDFLAGS="-L$MKLROOT/lib/intel64
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm
-Wl,-rpath,$MKLROOT/lib/intel64" \<br>
SCALAPACK_FCFLAGS="-L$MKLROOT/lib/intel64
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential \<br>
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm
-I$MKLROOT/include/intel64/lp64"</p>
<br>
<p><br>
</p>
<p>and use the appropriate flags described in Section 2.7, which
would be for icx and ifx with a CPU supporting AVX2:</p>
<p>FCFLAGS="-O3 -xAVX2 -qopenmp" CFLAGS="-O3 -xAVX2 -qopenmp"
--enable-option-checking=fatal \<br>
SCALAPACK_LDFLAGS="-L$MKLROOT/lib/intel64
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " \<br>
SCALAPACK_FCFLAGS="-I$MKLROOT/include/intel64/lp64"</p>
<p>Best regards,</p>
<p>Michael</p>
<p><br>
</p>
<div>Am 15.05.2025 um 10:32 schrieb Luis
Ogando:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Hi,</div>
<div> I am not an expert, but is there a comma between
-rpath and $MKLROOT/lib/intel64" ?</div>
<div> All the best,</div>
<div> Luis<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Em qua., 14 de mai. de 2025
às 19:47, delamora <<a href="mailto:delamora@unam.mx" target="_blank" rel="noreferrer">delamora@unam.mx</a>>
escreveu:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div dir="ltr">
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
Dear WIEN2k community</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
I am trying to compile the "elpa" but I get this
message</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
./configure FC=mpiifx CC=mpiicx
SCALAPACK_LDFLAGS="-L$MKLROOT/lib/intel64
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm
-ldl -liomp5 -lm -Wl, -rpath,$MKLROOT/lib/intel64"
SCALAPACK_FC_FLAGS="-L$MKLROOT/lib/intel64
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm
-I$MKLROOT/include/intel64/lp64"
--prefix=/home/pablo/Documentos/Soporte/Software/elpa
FCFLAGS=-O3 CFLAGS="-O3 -mfma
-funsafe-math-optimizations -ftree-vectorize" LIBS="
-lmpi -lmpifort" --disable-avx512</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
after configure I tried make command, and this is the
outcome;</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
icx: error: unknown argument:
'-rpath,/opt/intel/oneapi/mkl/2025.1/lib/intel64'</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
the linux is Ubuntu 25</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)">
Pablo</div>
</div>
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</pre>
</blockquote>
<pre cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
<a href="https://www.google.com/maps/search/Universit%C3%A4tsstr.+150?entry=gmail&source=g">Universitätsstr. 150</a>
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de" target="_blank" rel="noreferrer">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/" target="_blank" rel="noreferrer">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
</pre>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
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</pre>
</blockquote>
<pre cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
<a href="https://www.google.com/maps/search/Universit%C3%A4tsstr.+150?entry=gmail&source=g">Universitätsstr. 150</a>
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de" target="_blank" rel="noreferrer">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/" target="_blank" rel="noreferrer">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
</pre>
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