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Thank for all your answers, but I will not have access to my computer for some time, so I will not be able to check your comments</div>
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Saludos</div>
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Pablo</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <laurence.marks@gmail.com><br>
<b>Enviado:</b> jueves, 15 de mayo de 2025 05:27 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Asunto:</b> Re: [Wien] Compiling error</font>
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<div>Sorry, but I would disagree with running autoreconfig unless you are familiar with the GNU auto codes. That is not trivial.</div>
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<div dir="auto">Add -qopenmp and also enable it.</div>
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<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>
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<div dir="auto">Avoid the buggy 2025 001 (previous email)</div>
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<div dir="auto">Lastly, at least with ifort I never use -O3, it is normally slower.</div>
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<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>
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<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>
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<div dir="ltr" class="x_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>
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<p>it could also help to run "autoreconf -vif" in the ELPA root directory before running configure</p>
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<div>Am 15.05.2025 um 11:57 schrieb Michael Fechtelkord via Wien:<br>
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<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>
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</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>
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<div>Am 15.05.2025 um 10:32 schrieb Luis Ogando:<br>
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<div>Hi,</div>
<div> I am not an expert, but is there a comma between -rpath and $MKLROOT/lib/intel64" ?</div>
<div> All the best,</div>
<div> Luis<br>
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<div dir="ltr" class="x_gmail_attr">Em qua., 14 de mai. de 2025 às 19:47, delamora <<a href="mailto:delamora@unam.mx" target="_blank" rel="noreferrer">delamora@unam.mx</a>> escreveu:<br>
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<div style="font-family:Calibri,sans-serif; font-size:11pt; color:rgb(0,0,0)">Dear WIEN2k community</div>
<div style="font-family:Calibri,sans-serif; font-size:11pt; color:rgb(0,0,0)">I am trying to compile the "elpa" but I get this message</div>
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<div style="font-family:Calibri,sans-serif; font-size:11pt; color:rgb(0,0,0)">./configure FC=mpiifx CC=mpiicx SCALAPACK_LDFLAGS="-L$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>
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<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>
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<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>
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<div style="font-family:Calibri,sans-serif; font-size:11pt; color:rgb(0,0,0)">the linux is Ubuntu 25</div>
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<div style="font-family:Calibri,sans-serif; font-size:11pt; color:rgb(0,0,0)">Pablo</div>
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<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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<pre>_______________________________________________
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</pre>
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<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>
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