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

[jer...@gmail.com]

Thank you Hans.  I don't need SIRIUS for my work.

Best regards,
Jerry

On Monday, June 14, 2021 at 8:05:22 AM UTC-4 h... at gmail.com wrote:

> 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 
> --with-scalapack.
>                           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,
> Hans
>
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