[gmx-developers] Error configuring 5.0.5 with GMX_BUILD_OWN_FFTW=yes

[Hardy, Adam]

Dear all,

I'm having trouble installing the latest release. Leaving all other options default, but switching GMX_BUILD_OWN_FFTW=yes results in a cmake warning:

"
CMake Warning at cmake/gmxManageFFTLibraries.cmake:93 (message):
   The FFTW library was compiled with neither --enable-sse nor --enable-sse2;
   those would have enabled SSE(2) SIMD instructions.  This will give
   suboptimal performance.  You should (re)compile the FFTW library with both
   SSE2 and AVX instruction support (use both --enable-sse2 and --enable-avx).
   The FFTW library will determine at runtime which SIMD instruction set is
   fastest for different parts of the FFTs.
 Call Stack (most recent call first):
   CMakeLists.txt:742 (include)
"

This configuration works as expected with 5.0.4.

I get the same results with this setting as "no". This message doesn't make much sense in either case as I do not have an FFTW library on my machine. The error I get in 5.0.4 for this scenario is:

"
Could not find fftw3f library named libfftw3f, please specify its location in CMAKE_PREFIX_PATH or FFTWF_LIBRARY by hand (e.g.
 -DFFTWF_LIBRARY='/path/to/libfftw3f.so')

 CMake Error at cmake/gmxManageFFTLibraries.cmake:76 (MESSAGE):
   Cannot find FFTW 3 (with correct precision - libfftw3f for mixed-precision
   GROMACS or libfftw3 for double-precision GROMACS).  Either choose the right
   precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the
   advanced option to let GROMACS build FFTW 3 for you
   (-GMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack
   library (-DGMX_FFT_LIBRARY=fftpack).
 Call Stack (most recent call first):
   CMakeLists.txt:738 (include)
"

I see some in the release notes some changes were made to the cmake warnings for AVX capable processors which I belive mine is (AMD fx-8350).

Thanks,

Adam Hardy
PhD Student
School of Engineering and Physical Sciences
Heriot-Watt University
Edinburgh EH14 4AS, UK

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