[Wien] Compiling error
delamora
delamora at unam.mx
Wed May 28 18:56:52 CEST 2025
Thank you, the comment of Gavin Avo worked
Pablo
________________________________
De: delamora <delamora at unam.mx>
Enviado: jueves, 15 de mayo de 2025 08:59 a. m.
Para: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Compiling error
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
Saludos
Pablo
________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <laurence.marks at gmail.com>
Enviado: jueves, 15 de mayo de 2025 05:27 a. m.
Para: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Compiling error
Sorry, but I would disagree with running autoreconfig unless you are familiar with the GNU auto codes. That is not trivial.
Add -qopenmp and also enable it.
Also -xAVX2 only if that is all you have. Most modern cpus are now AVX512, so -xHost or -axHost is better, or -(a)xAVX512.
Avoid the buggy 2025 001 (previous email)
Lastly, at least with ifort I never use -O3, it is normally slower.
N.B., -ipo4 maybe, but you then have to hack configure.ac<http://configure.ac> to turn off the compilation of tests.
___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi
On Thu, May 15, 2025, 05:01 Michael Fechtelkord via Wien <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> wrote:
it could also help to run "autoreconf -vif" in the ELPA root directory before running configure
Am 15.05.2025 um 11:57 schrieb Michael Fechtelkord via Wien:
Hello everybody,
I recommend to follow the ELPA install guide for Intel CPUs at:
https://gitlab.mpcdf.mpg.de/elpa/elpa/-/blob/master/documentation/INSTALL.md
I tried configuring ELPA with " -rpath,$MKLROOT/lib/intel64" - (Section 2.4 of ELPA Installation Guide) there was no error et all during the configure script. I use also ifx and icx version 2025.1
Flags are:
FCFLAGS="-O3 -xAVX2 -qopenmp" CFLAGS="-O3 -xAVX2 -qopenmp" --enable-option-checking=fatal \
SCALAPACK_LDFLAGS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -Wl,-rpath,$MKLROOT/lib/intel64" \
SCALAPACK_FCFLAGS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential \
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -I$MKLROOT/include/intel64/lp64"
and use the appropriate flags described in Section 2.7, which would be for icx and ifx with a CPU supporting AVX2:
FCFLAGS="-O3 -xAVX2 -qopenmp" CFLAGS="-O3 -xAVX2 -qopenmp" --enable-option-checking=fatal \
SCALAPACK_LDFLAGS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " \
SCALAPACK_FCFLAGS="-I$MKLROOT/include/intel64/lp64"
Best regards,
Michael
Am 15.05.2025 um 10:32 schrieb Luis Ogando:
Hi,
I am not an expert, but is there a comma between -rpath and $MKLROOT/lib/intel64" ?
All the best,
Luis
Em qua., 14 de mai. de 2025 às 19:47, delamora <delamora at unam.mx<mailto:delamora at unam.mx>> escreveu:
Dear WIEN2k community
I am trying to compile the "elpa" but I get this message
./configure FC=mpiifx CC=mpiicx SCALAPACK_LDFLAGS="-L$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
after configure I tried make command, and this is the outcome;
icx: error: unknown argument: '-rpath,/opt/intel/oneapi/mkl/2025.1/lib/intel64'
the linux is Ubuntu 25
Pablo
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Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150<https://www.google.com/maps/search/Universit%C3%A4tsstr.+150?entry=gmail&source=g>
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--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150<https://www.google.com/maps/search/Universit%C3%A4tsstr.+150?entry=gmail&source=g>
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: Michael.Fechtelkord at ruhr-uni-bochum.de<mailto:Michael.Fechtelkord at ruhr-uni-bochum.de>
Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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