![]() ![]() ![]() Click configure, and CMake will stop and ask for help finding MKL. I'm choosing GMX_FFTW_LIBRARY=mkl for this tutorial. If you have Intel MKL, you can also choose that option. fftpack should work on all systems (without installing additional software) however, fftpack can give significantly reduced performance on FFT operations (such as PME). If you don't want to use FFTW3F, you can also set GMX_FFTW_LIBRARY to several other options. If you have an FFTW installation, tell GROMACS where it is and which libraries using the options: FFTW3F_INCLUDE_DIR and FFTW3F_LIBRARIES At this point, CMake may stop because it cannot find FFTW.When asked about a generator, find the one that matches your desired compiler setup, e.g. Specify a different location to put the built GROMACS in the box "Where to build the binaries".Specify the source code directory in box "Where is the source code".
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