gromacsのインストール
メモ
tar zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure --prefix=/home/local --enable-float --enable-sse --enable-shared
make
make -j8 install
cd ..
rm -r gromacs-2019.4
tar zxvf gromacs-2019.4.tar.gz
cd gromacs-2019.4
mkdir build
cd build
cmake .. -DGMX_FFT_LIBRARY=FFTW3 -DCMAKE_INSTALL_PREFIX='/home/local/gromacs/2019.4' -DFFTWF_LIBRARY='/home/local/lib/libfftw3f.so' -DFFTWF_INCLUDE_DIR='/home/local/include'
make -j16 install
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