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Thank you, the comment of Gavin Avo worked</div>
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Pablo</div>
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<div id="divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>De:</b> delamora <delamora@unam.mx><br>
<b>Enviado:</b> jueves, 15 de mayo de 2025 08:59 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</span>
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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="x_divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><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</span>
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<div style="direction: ltr;">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 style="direction: ltr;">Add -qopenmp and also enable it.</div>
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<div style="direction: ltr;">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 style="direction: ltr;">Avoid the buggy 2025 001 (previous email)</div>
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<div style="direction: ltr;">Lastly, at least with ifort I never use -O3, it is normally slower.</div>
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<div style="direction: ltr;">N.B., -ipo4 maybe, but you then have to hack <a href="http://configure.ac" id="OWA8f05c3ad-e25a-8672-b440-78e550e411d4" class="OWAAutoLink" data-auth="NotApplicable">
configure.ac</a> to turn off the compilation of tests.</div>
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<div style="direction: ltr;">___<br>
Emeritus Professor Laurence Marks (Laurie)<br>
Department of Materials Science and Engineering, Northwestern University<br>
<a href="http://www.numis.northwestern.edu" id="OWA6d7da7f4-f05b-84e7-479d-bc614145e2a3" class="OWAAutoLink" data-auth="NotApplicable">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 style="direction: ltr;">On Thu, May 15, 2025, 05:01 Michael Fechtelkord via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" id="OWAe2a7fc42-564e-7dee-84f3-4143f4297991" class="OWAAutoLink">wien@zeus.theochem.tuwien.ac.at</a>> wrote:</div>
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<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">it could also help to run "autoreconf -vif" in the ELPA root directory before running configure</p>
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<div style="direction: ltr;">Am 15.05.2025 um 11:57 schrieb Michael Fechtelkord via Wien:</div>
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<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">Hello everybody,</p>
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<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">I recommend to follow the ELPA install guide for Intel CPUs at:</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><a href="https://gitlab.mpcdf.mpg.de/elpa/elpa/-/blob/master/documentation/INSTALL.md" id="OWA1d7fb317-f8c6-cd24-f2cc-281cea8ca2d6" class="OWAAutoLink" style="margin-top: 0px; margin-bottom: 0px;" data-auth="NotApplicable">https://gitlab.mpcdf.mpg.de/elpa/elpa/-/blob/master/documentation/INSTALL.md</a></p>
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<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">I tried configuring ELPA with " -rpath,$MKLROOT/lib/intel64" - (Section 2.4 of ELPA Installation Guide) there was no error et all during the configure script. I use also ifx and icx version 2025.1</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">Flags are:</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">FCFLAGS="-O3 -xAVX2 -qopenmp" CFLAGS="-O3 -xAVX2 -qopenmp" --enable-option-checking=fatal \<br>
SCALAPACK_LDFLAGS="-L$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$MKLROOT/include/intel64/lp64"</p>
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<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">and use the appropriate flags described in Section 2.7, which would be for icx and ifx with a CPU supporting AVX2:</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">FCFLAGS="-O3 -xAVX2 -qopenmp" CFLAGS="-O3 -xAVX2 -qopenmp" --enable-option-checking=fatal \<br>
SCALAPACK_LDFLAGS="-L$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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">Best regards,</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">Michael</p>
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<div style="direction: ltr;">Am 15.05.2025 um 10:32 schrieb Luis Ogando:</div>
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<div style="direction: ltr;">Hi,</div>
<div style="direction: ltr;"> I am not an expert, but is there a comma between -rpath and $MKLROOT/lib/intel64" ?</div>
<div style="direction: ltr;"> All the best,</div>
<div style="direction: ltr;"> Luis</div>
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<div style="direction: ltr;">Em qua., 14 de mai. de 2025 às 19:47, delamora <<a href="mailto:delamora@unam.mx" id="OWAf7fe23f8-e683-530f-888e-770aeeee6e0d" class="OWAAutoLink">delamora@unam.mx</a>> escreveu:</div>
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Dear WIEN2k community</div>
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I am trying to compile the "elpa" but I get this message</div>
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./configure FC=mpiifx CC=mpiicx SCALAPACK_LDFLAGS="-L$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>
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after configure I tried make command, and this is the outcome;</div>
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icx: error: unknown argument: '-rpath,/opt/intel/oneapi/mkl/2025.1/lib/intel64'</div>
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the linux is Ubuntu 25</div>
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Pablo</div>
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<pre><div style="direction: ltr;">--
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" id="OWA52ae1adc-b359-52d7-55b6-5736ae1a4b7b" class="OWAAutoLink" data-auth="NotApplicable">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" id="OWAb679c060-e2d7-e265-2dca-1744d76a8d22" class="OWAAutoLink">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/" id="OWA89ef55f2-5b4b-33d7-18fe-4ac7dc173d39" class="OWAAutoLink" data-auth="NotApplicable">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
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</blockquote>
<pre><div style="direction: ltr;">--
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" id="OWA3717a3b9-81b7-3451-a185-06890499b9de" class="OWAAutoLink" data-auth="NotApplicable">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" id="OWA90666ec5-faec-650c-3ee2-ca98de28d30e" class="OWAAutoLink">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/" id="OWAdd597a1b-ba47-1802-9a05-83e41db05ab6" class="OWAAutoLink" data-auth="NotApplicable">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
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