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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