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Code Block
tar xfz gromacs-2020.2.tar.gz
cd gromacs-2020.2
module load intel/2019.5.281
module load mkl/2019.5.281
module load gcc/8.4.0
module load cmake/3.13.4
module load hpcx/2.6.0
mkdir build 
mkdir install run
cd build
cmake .. -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES=-mkl \
        -DMKL_INCLUDE_DIR=$MKLROOT/include \
        -DGMX_SIMD=AVX2_256 \
        -DGMX_MPI=ON \
        -DGMX_BUILD_MDRUN_ONLY=on \
        -DBUILD_SHARED_LIBS=on \
        -DGMX_HWLOC=off \
        -DCMAKE_INSTALL_PREFIX=../install \
        -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx
make -j 16 install

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Code Block
tar xfz gromacs-2020.2.tar.gz
cd gromacs-2020.2
module load intel/2019.5.281
module load mkl/2019.5.281
module load gcc/8.4.0
module load cmake/3.13.4
module load hpcx/2.6.0
module load cuda/10.1
mkdir build 
mkdir install run
cd build
cmake .. -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES=-mkl \
        -DMKL_INCLUDE_DIR=$MKLROOT/include \
        -DGMX_SIMD=AVX2_256 \
        -DGMX_MPI=ON \
        -DGMX_GPU=ON \
        -DGMX_BUILD_MDRUN_ONLY=on \
        -DBUILD_SHARED_LIBS=on \
        -DGMX_HWLOC=off \
        -DCMAKE_INSTALL_PREFIX=../install \        
        -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx
make -j 16 install

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