wget https://ftp.gromacs.org/gromacs/gromacs-2023.3.tar.gz
tar -xzvf gromacs-2023.3.tar.gz
cd gromacs-2023.3
mkdir build
cd build
ml purge && ml intel/2023.2.1 openmpi4/4.1.6 cmake git

cmake .. \
  -DGMX_BUILD_OWN_FFTW=ON \
  -DREGRESSIONTEST_DOWNLOAD=ON \
  -DCMAKE_C_COMPILER=icx \
  -DCMAKE_CXX_COMPILER=icpx \
  -DGMX_GPU=SYCL \
  -DGMX_FFT_LIBRARY=mkl \
  -DGMX_GPU_NB_NUM_CLUSTER_PER_CELL_X=1 \
  -DGMX_GPU_NB_CLUSTER_SIZE=8 \
  -DCMAKE_INSTALL_PREFIX=/data/shared/apps/gromacs/2023.3 \
  -DCMAKE_EXE_LINKER_FLAGS="-std=c++17 -lstdc++fs"\
  -DCMAKE_CXX_FLAGS="--gcc-toolchain=/opt/ohpc/pub/compiler/gcc/12.3.0"

export  LD_LIBRARY_PATH=/opt/ohpc/pub/compiler/gcc/12.3.0/lib64:$LD_LIBRARY_PATH 
make -j 64
make tests
make install

gmx -version