[CP2K-user] FFTW-MPI library and Intel MKL libs

h...@gmail.com hf.... at gmail.com
Mon Jun 14 12:05:22 UTC 2021

Hi Jerry,

the described behavior was indeed implemented shortly before v8.2 was 
released. The toolchain installation states:
  --with-mkl              Intel Math Kernel Library, which provides LAPACK, 
and BLAS.
                          *If MKL's FFTW3 interface is suitable (no 
FFTW-MPI support),*
                          *it replaces the FFTW library.* If the ScaLAPACK 
component is
                          found, it replaces the one specified by 
                          Default = system
This is unfortunately depending on --with-sirius=no. If SIRIUS support is 
turned off, libvdwxc in turn is not required. Currently libvdwxc implies 
the native FFTW3 library. If you do not need SIRIUS, --with-sirius=no and 
--with libvdwx=no can be viable and should do what you wish (the warning 
"MKL FFTW3 interface is present, but FFTW library is needed (FFTW-MPI)" 
should then disappear).

Best wishes,
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