Update README.md
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README.md
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@@ -29,5 +29,25 @@ wget https://ftp.gromacs.org/gromacs/gromacs-2024.1.tar.gz
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tar -xf gromacs-2024.1.tar.gz
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cd gromacs-2024.1
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tar -xf gromacs-2024.1.tar.gz
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cd gromacs-2024.1
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mkdir build
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cd build
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cmake .. \
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-DGMX_BUILD_OWN_FFTW=ON \
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-DGMX_GPU=CUDA \
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-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-13.0 \
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-DCMAKE_C_COMPILER=gcc \
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-DCMAKE_CXX_COMPILER=g++
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make -j 10
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make install
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source /usr/local/gromacs/bin/GMXRC
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echo "source /usr/local/gromacs/bin/GMXRC" >> ~/.bashrc
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