Thank you, the comment of Gavin Avo worked Pablo
________________________________ De: delamora <delam...@unam.mx> Enviado: jueves, 15 de mayo de 2025 08:59 a. m. Para: A Mailing list for WIEN2k users <wien@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-boun...@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <laurence.ma...@gmail.com> Enviado: jueves, 15 de mayo de 2025 05:27 a. m. Para: A Mailing list for WIEN2k users <wien@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@zeus.theochem.tuwien.ac.at<mailto:wien@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 $MKLROOT/lib/intel64" ? All the best, Luis Em qua., 14 de mai. de 2025 às 19:47, delamora <delam...@unam.mx<mailto:delam...@unam.mx>> escreveu: Dear WIEN2k community I am trying to compile the "elpa" but I get this message ./configure FC=mpiifx CC=mpiicx SCALAPACK_LDFLAGS="-L$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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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.fechtelk...@ruhr-uni-bochum.de<mailto:michael.fechtelk...@ruhr-uni-bochum.de> Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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.fechtelk...@ruhr-uni-bochum.de<mailto:michael.fechtelk...@ruhr-uni-bochum.de> Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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