# gromacs_install_台灣衫2號
###### tags: `Gromacs`

module load cmake
cmake --version
# cmake version 3.15.4
module load gcc9
# loading GCC 9.3.1
# based on SCL Developer Toolset 9
module load cuda/11.3
module load openmpi4/4.1.1
module load intel/2020
module show intel/2020
module load impi
export MKLROOT=/opt/ohpc/twcc/intel/2020/update1/compilers_and_libraries_2020.1.217/linux/mkl
cmake .. -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES=$MKLROOT/lib/intel64/libmkl_rt.so -DMKL_INCLUDE_DIR=$MKLROOT/include \
        -DGMX_SIMD=AVX2_256 \
        -DGMX_MPI=ON \
        -DGMX_BUILD_MDRUN_ONLY=on \
        -DBUILD_SHARED_LIBS=on \
        -DCMAKE_INSTALL_PREFIX=home/nckuhpclab03/gromacs/gromacs_install \
        -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx
export PATH=/home/nckuhpclab03/gromacs/gromacs_install/bin:$PATH
make -j 36
make -j 36 check
make -j 36 install