Comments. 1. I have never seen -O3 do anything with icc/ifort except kill defenceless electrons and make the code *slower*. I will be happy to be proved wrong with ifx/icx. 2. I *always* use -mkl, rather than making mistakes chasing how intel changes its libraries. 3. I think you might have issues with -mkl_cdft (intel's version of fftw) and FFTW3
On Tue, Sep 9, 2025 at 4:10 PM Straus, Daniel B <[email protected]> wrote: > Sorry for the long delay in responding—I was set to receive a digest of > list messages, and it only comes once every couple of weeks. > > > > Yes, this is on a Zen 5 computer, and it is running Rocky Linux 10. I am > using the Intel compiler and MKL, rather than the one AMD provides. IFX and > ICX support the march=znver5 flag. All the WIEN2k 24.1 patches available as > of 9/1 were installed. > > > > To be clear, on my workstation, FFTW still will work with WIEN2k even if > the autoconf script is not regenerated, but there may be a performance > impact as it is not using the proper Intel libraries for Fortran calls to > FFTW. However, 3ddens would then not compile, and if I also attempted to > use ELPA, then parallel LAPW1 would not compile. Regenerating the autoconf > script for FFTW and recompiling it solved both problems. You should check > the config.log for your FFTW compilation to see if there is a line such as > “ld: cannot find -loopopt=0” to see if this error is occurring. For me, the > configure script continued even after this error, but it was using GNU > default libraries rather than the Intel provided libraries. > > > > siteconfig_lapw is set to use the ifx and icx compilers, and here are the > flags under “Options” in siteconfig_lapw I am using the following compiler > options for WIEN2k with the IFX compiler. > > Current settings: > > M OpenMP switch: -qopenmp > > O Compiler options: -O3 -march=znver5 -traceback -assume > buffered_io -FR -I$(MKLROOT)/include > > L Linker Flags: $(FOPT) -L$(MKLROOT)/lib -lpthread -lm -ldl > -liomp5 -Wl,-rpath,$MKLROOT/lib > > P Preprocessor flags '-DParallel' > > R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread > -lmkl_core > > F FFTW options: -DFFTW3 -DFFTW_OMP > -I/home/software/fftw-3.3.10/include > > FFTW-LIBS: -L/home/software/fftw-3.3.10/lib -lfftw3 > -lfftw3_omp > > X LIBX options: > > LIBXC-LIBS: > > > > For Parallel Options in siteconfig_lapw, here are the flags I am using: > > Your current parallel settings (options and libraries) are: > > C Parallel Compiler: mpiifx > > FP Parallel Compiler Options: -O3 -FR -march=znver5 -fc=ifx > -traceback -assume buffered_io -I$(MKLROOT)/include > > MP MPIRUN command: mpirun -np _NP_ -machinefile _HOSTS_ > _EXEC_ > > O Parallel OpenMP switch: -qopenmp > > Additional setting for SLURM batch systems (is set to 1 otherwise): > > CN Number of Cores: 1 > > Libraries: > > Sp SCALAPACK: -L$(MKLROOT)/lib > > -lmkl_scalapack_lp64 > > -L$(MKLROOT)/lib > -lmkl_blacs_intelmpi_lp64 > > E ELPA options: -DELPA > -I/home/software/elpa-2025.06.001/include/elpa-2025.06.001/elpa > > > -I/home/software/elpa-2025.06.001/include/elpa-2025.06.001/modules > > ELPA-LIBS: -lelpa > -L/home/software/elpa-2025.06.001/lib > -Wl,-rpath=/home/software/elpa-2025.06.001/lib > > RP Parallel-Libs: $(R_LIBS) -lmkl_cdft_core > > > > In case it’s relevant here is what I passed to the configure script for > FFTW3 (after regenerating the script with autoconf): > > module load oneapi/2025.2.0 > > ./configure --prefix=/home/software/fftw-3.3.10 CC="mpiicx -cc=icx" > MPICC="mpiicx -cc=icx" F77="mpiifx -fc=ifx" FFLAGS="-O3 -march=znver5 > -I"${MKLROOT}/include"" CFLAGS="-O3 -march=znver5 -I"${MKLROOT}/include"" > CXXFLAGS="-I"${MKLROOT}/include"" LDFLAGS="-L${MKLROOT}/lib > -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread > -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl" > --enable-option-checking=fatal --enable-avx512 --enable-avx2 --enable-mpi > --enable-openmp --enable-threads > > > > And for ELPA: > > module load oneapi/2025.2.0 > > ./configure --prefix=/home/software/elpa-2025.06.001 CC="mpiicx -cc=icx" > CXX="mpiicpx -cxx=icpx" FC="mpiifx -fc=ifx" CFLAGS="-O3 -march=znver5 > -I"${MKLROOT}/include"" FCFLAGS="-O3 -march=znver5 -I"${MKLROOT}/include"" > CXXFLAGS="-O3 -march=znver5 -I"${MKLROOT}/include"" > LDFLAGS="-L${MKLROOT}/lib -lmkl_scalapack_lp64 -lmkl_cdft_core > -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 > -liomp5 -lpthread -lm -ldl" --enable-option-checking=fatal --with-mpi=yes > --enable-openmp=yes > > > > Hopefully this is helpful. > > > > > > > > Daniel Straus > > Assistant Professor > > Department of Chemistry > > Tulane University > > 5088 Percival Stern Hall > > 6400 Freret Street > > New Orleans, LA 70118 > > (504) 862-3585 > > http://straus.tulane.edu/ > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Emeritus Professor Laurence Marks (Laurie) Northwestern University Webpage <http://www.numis.northwestern.edu> and Google Scholar link <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en> "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi
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