``` module load rocm module load craype-accel-amd-gfx908 ``` ### Boost: ``` wget https://boostorg.jfrog.io/artifactory/main/release/1.77.0/source/boost_1_77_0.tar.gz tar -xf boost_1_77_0.tar.gz cd boost_1_77_0/ ./bootstrap.sh --prefix=$HOME/local ./b2 install ``` ``` export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$HOME/local/lib ``` ### hipSYCL: ``` git clone https://github.com/illuhad/hipSYCL.git cd hipSYCL/ git remote add al42and https://github.com/al42and/hipSYCL.git git fetch --all git cherry-pick a784ae9318c39ad9c277df98aa40cd10e7120381 mkdir build cd build cmake .. -DCMAKE_C_COMPILER=/opt/rocm/llvm/bin/clang -DCMAKE_CXX_COMPILER=/opt/rocm/llvm/bin/clang++ -DLLVM_DIR=/opt/rocm/llvm/lib/cmake/llvm/ -DBOOST_ROOT=$HOME/local -DCMAKE_INSTALL_PREFIX=$HOME/local make make install ``` ### GROMACS: ``` git clone git@gitlab.com:gromacs/gromacs.git cd gromacs/ git checkout origin/release-2022 # export hipsycl_DIR=$HOME/local/lib/cmake/hipSYCL/ module load cray-fftw/3.3.8.12 mkdir build cd build cmake .. -DCMAKE_C_COMPILER=/opt/rocm/llvm/bin/clang -DCMAKE_CXX_COMPILER=/opt/rocm/llvm/bin/clang++ -DGMX_GPU=SYCL -DGMX_SYCL_HIPSYCL=ON -DHIPSYCL_TARGETS='hip:gfx908' -DCMAKE_PREFIX_PATH=$HOME/local/lib/cmake/hipSYCL/ -DGMX_OPENMP_MAX_THREADS=128 ```