[Wien] FFTW error in CRAY compilation

[Laurence Marks]

I think you should ask your sysadmin. They are responsible for what is in
each module, that is not something setup within the Wien2k code.

___
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 Sat, Apr 5, 2025, 13:08 Francisco Garcia <garcia.ff.000 at gmail.com> wrote:

> *Dear Users,*
>
>
> *I keep getting the following error in the CRAY compilation of WIEN2k
> (this occurs in routines which require FFTW such as lapw0, lapw1, etc.):*
>
>
>
> *Error:*
>
> *Version FFTW3 of fftw is not compatible with craype/2.x.*
>
> *If fftw/FFTW3 is not required:*
>
> *'module swap fftw fftw/3.3.0.4 <http://3.3.0.4/> (or newer)'.*
>
>
>
>
> *I find the error surprising because I am using the latest version of
> FFTW3 (version 3.3.10.6). *
>
>
> *Any suggestions on how to fix this problem would be appreciated.*
>
>
>
>
> *Below are my important compilation details.*
>
>
>
> *module swap PrgEnv-cray/8.5.0 PrgEnv-intel/8.5.0*
>
>
> *module load cray-mpich/8.1.28*
>
> *module load intel-oneapi/2023.2.0*
>
> *module load intel-mkl/2023.2.0*
>
> *module load cray-fftw/3.3.10.6 <http://3.3.10.6>*
>
>
> *Fortran MPI compiler: ftn*
>
>
> *C compiler: cc*
>
>
> *FFTW3 version: 3.3.10.6*
>
>
>
> *Current settings:*
>
> *  M   OpenMP switch:           -qopenmp*
>
> *  O   Compiler options:        -O -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include*
>
> *  L   Linker Flags:            $(FOPT)
> -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5*
>
> *  P   Preprocessor flags       '-DParallel'*
>
> *  R   R_LIBS (LAPACK+BLAS):    -lmkl_intel_lp64 -lmkl_intel_thread
> -lmkl_core*
>
> *  F   FFTW options:            -DFFTW3 -DFFTW_OMP
> -I/opt/cray/pe/fftw/3.3.10.6/x86_rome/include
> <http://3.3.10.6/x86_rome/include>*
>
> *      FFTW-LIBS:               -L/opt/cray/pe/fftw/3.3.10.6/x86_rome/lib
> <http://3.3.10.6/x86_rome/lib> -lfftw3 -lfftw3_omp*
>
> *      FFTW-PLIBS:              -lfftw3_mpi*
>
> *  X   LIBX options:*
>
> *      LIBXC-LIBS:*
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