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<p class="MsoNormal"><span style="font-size:11.0pt">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">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.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">Current settings:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> M OpenMP switch: -qopenmp<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> O Compiler options: -O3 -march=znver5 -traceback -assume buffered_io -FR -I$(MKLROOT)/include<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib -lpthread -lm -ldl -liomp5 -Wl,-rpath,$MKLROOT/lib<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> P Preprocessor flags '-DParallel'<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> F FFTW options: -DFFTW3 -DFFTW_OMP -I/home/software/fftw-3.3.10/include<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> FFTW-LIBS: -L/home/software/fftw-3.3.10/lib -lfftw3 -lfftw3_omp<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> X LIBX options:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> LIBXC-LIBS:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">For Parallel Options in siteconfig_lapw, here are the flags I am using:
<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">Your current parallel settings (options and libraries) are:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> C Parallel Compiler: mpiifx<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> FP Parallel Compiler Options: -O3 -FR -march=znver5 -fc=ifx -traceback -assume buffered_io -I$(MKLROOT)/include<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> MP MPIRUN command: mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> O Parallel OpenMP switch: -qopenmp<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> Additional setting for SLURM batch systems (is set to 1 otherwise):<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> CN Number of Cores: 1<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> Libraries:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> Sp SCALAPACK: -L$(MKLROOT)/lib<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> -lmkl_scalapack_lp64<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> -L$(MKLROOT)/lib -lmkl_blacs_intelmpi_lp64<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> E ELPA options: -DELPA -I/home/software/elpa-2025.06.001/include/elpa-2025.06.001/elpa<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> -I/home/software/elpa-2025.06.001/include/elpa-2025.06.001/modules<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> ELPA-LIBS: -lelpa -L/home/software/elpa-2025.06.001/lib -Wl,-rpath=/home/software/elpa-2025.06.001/lib<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt"> RP Parallel-Libs: $(R_LIBS) -lmkl_cdft_core<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">In case it’s relevant here is what I passed to the configure script for FFTW3 (after regenerating the script with autoconf):<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">module load oneapi/2025.2.0<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">./configure --prefix=/home/software/fftw-3.3.10 CC="mpiicx -cc=icx" MPICC="mpiicx -cc=icx" F77="mpiifx -fc=ifx" FFLAGS="-O3 -march=znver5 -I"${MKLROOT}/include"" CFLAGS="-O3 -march=znver5
-I"${MKLROOT}/include"" CXXFLAGS="-I"${MKLROOT}/include"" LDFLAGS="-L${MKLROOT}/lib -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl" --enable-option-checking=fatal --enable-avx512
--enable-avx2 --enable-mpi --enable-openmp --enable-threads<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">And for ELPA: <o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">module load oneapi/2025.2.0<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:11.0pt">./configure --prefix=/home/software/elpa-2025.06.001 CC="mpiicx -cc=icx" CXX="mpiicpx -cxx=icpx" FC="mpiifx -fc=ifx" CFLAGS="-O3 -march=znver5 -I"${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<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Hopefully this is helpful.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> </span><span style="font-size:11.0pt;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Daniel Straus<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Assistant Professor<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Department of Chemistry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Tulane University<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">5088 Percival Stern Hall<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">6400 Freret Street<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">New Orleans, LA 70118<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">(504) 862-3585<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><a href="http://straus.tulane.edu/"><span style="color:#0563C1">http://straus.tulane.edu/</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
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