HelloI have been attempting to compile and build Gromacs 5.0.4for a couple of weeks. I have been following the instructions (having also readGromacs 5.0 instruction in Manual..) at https://ourphysics.org/wiki/index.php/How_to_compile_Gromacs#Gromacs_5.1.1_MPI.2C_single Specifically, I have used “Gromacs 5.0.4 MPI, Single, GPU”instructions at this site; however, without the “GPU” part.. I have both OpenMPI and FFTW-3.2.2 in the standardlocations. In the screen output when I use CMake to compile, I get the message that “can’t locate fftw3fmodule” . However, the configurations is done and the build files are made;however, I also get the message “CMake warning that manually-specified variableswere not use by the project: GMX_BUILD_FFTW” Does this mean FFTW is disabled????? Not sure.. I made sure that I was using the correct version of CMakewhich is CMake-3.5.2 and the correct FFTW-3.2.2,,, I did find on line where someone online said if they reconfiguredFFTW with "--enable-float" that theysolved the problem of “can’tlocate fftw3f module”; but this was for Gromacs 4.5 and there is no realexplanation. So, I am hesitant to try this….. Any information would be extremely helpful!!! Thanks Steve -- Gromacs Users mailing list
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