[Wien] Compiling error

Thu May 15 13:27:51 CEST 2025

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 to turn off the
compilation of tests.

___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
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> 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
> $MKLROOT/lib/intel64"  ?
>    All the best,
>              Luis
>
> Em qua., 14 de mai. de 2025 às 19:47, delamora <delamora at unam.mx>
> escreveu:
>
>> Dear WIEN2k community
>> I am trying to compile the "elpa" but I get this message
>>
>> ./configure FC=mpiifx CC=mpiicx SCALAPACK_LDFLAGS="-L$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 at 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 listWien at zeus.theochem.tuwien.ac.athttp://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 BochumUniversitätsstr. 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
> Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
>
> _______________________________________________
> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://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 BochumUniversitätsstr. 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
> Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
> _______________________________________________
> Wien mailing list
> Wien at 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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