Dear all, I have just spent some time making Wien2k run on my single machine running Ubuntu 20.04 with gfortran/gcc. Since I am not an expert, it was a trial and error, but it seems that I found a working combination (sadly, the default parameters didn't work for me). Maybe this will help someone. Here are the settings that did the job for me:
M OpenMP switch: -fopenmp O Compiler options: -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none L Linker Flags: $(FOPT) -L/usr/lib/x86_64-linux-gnu P Preprocessor flags '-DParallel' R R_LIBS (LAPACK+BLAS): -lblas -llapack -lpthread F FFTW options: -DFFTW3 -DFFTW_OMP -I/usr/include FFTW-LIBS: -L/usr/lib/x86_64-linux-gnu -lfftw3 -lfftw3_omp where the FFTW options were: R FFTWROOT: /usr/ V FFTW_VERSION: FFTW3 L FFTW_LIB: lib/x86_64-linux-gnu N FFTW_LIBNAME: fftw3 Compiler versions: $ gcc --version gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 gfortran --version GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 And I used the generic lapack and openblas packages provides by Ubuntu repos: liblapack-dev/focal,now 3.9.0-1build1 amd64 [installed] liblapack3/focal,now 3.9.0-1build1 amd64 [installed,automatic] liblapack64-3/focal,now 3.9.0-1build1 amd64 [installed,automatic] liblapack64-dev/focal,now 3.9.0-1build1 amd64 [installed] libblas-dev/focal,now 3.9.0-1build1 amd64 [installed] libblas3/focal,now 3.9.0-1build1 amd64 [installed,automatic] libblas64-3/focal,now 3.9.0-1build1 amd64 [installed,automatic] libblas64-dev/focal,now 3.9.0-1build1 amd64 [installed,automatic] libopenblas64-0/focal-updates,now 0.3.8+ds-1ubuntu0.20.04.1 amd64 [installed] libopenblas64-0-openmp/focal-updates,now 0.3.8+ds-1ubuntu0.20.04.1 amd64 [installed] libopenblas64-0-pthread/focal-updates,now 0.3.8+ds-1ubuntu0.20.04.1 amd64 [installed,automatic] (I am not totally sure if I need all the libraries above, but certainly, with these, the compilation seems to work and I am able to run SCF cycles & Telnes calculations without errors :-) All the best, David --- *Dr David Holec* *Computational Materials Science group* Department of Materials Science Montanuniversität Leoben Franz-Josef-Strasse 18, A-8700 Leoben, Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 materials.unileoben.ac.at cms.unileoben.ac.at ________________________________ WHERE RESEARCH MEETS FUTURE
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