<div>Hi Jerry,</div><div><br></div><div>the described behavior was indeed implemented shortly before v8.2 was released. The toolchain installation states:</div><div><span style="font-family: Courier New;"> --with-mkl Intel Math Kernel Library, which provides LAPACK, and BLAS.<br> <b>If MKL's FFTW3 interface is suitable (no FFTW-MPI support),</b><br> <b>it replaces the FFTW library.</b> If the ScaLAPACK component is<br> found, it replaces the one specified by --with-scalapack.<br> Default = system</span></div><div>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).<br></div><div><br></div><div>Best wishes,</div><div>Hans</div>