MISA-MD-hip

hip implementation of MISA-MD for nvidia GPU, AMD GPU and DCU.

Requirements

• HIP 3.5 or above
• MPI
• ROCm (AMD GPU) or CUDA (NVIDIA GPU)
• pkg and cmd-wrapper.

For pkg and cmd-wrapper: just download the binary release and put them into directory specified by $PATH env.

Build

1. get MISA-MD source code. We assume following directory structure and we are in MISA-MD directory (misa-md-hip is current repository):

   |-- MISA-MD
   |-- misa-md-hip
   

2. edit file pkg.yaml to add hip-potential package:

   dependencies:
   packages:
   +   git.hpcer.dev/HPCer/MISA-MD/[email protected]@hip_pot:
   +     features: ["HIP_POT_TEST_BUILD_ENABLE_FLAG=OFF", "CMAKE_CXX_FLAGS=-fPIC", "HIP_HIPCC_FLAGS=\"-fgpu-rdc -std=c++11\"", "HIP_NVCC_FLAGS=-rdc=true" ]

   or:

   dependencies:
   packages:
   +   github.com/misa-md/[email protected]@hip_pot:
   +     features: ["HIP_POT_TEST_BUILD_ENABLE_FLAG=OFF", "CMAKE_CXX_FLAGS=-fPIC", "HIP_HIPCC_FLAGS=\"-fgpu-rdc -std=c++11\"", "HIP_NVCC_FLAGS=-rdc=true" ]
       github.com/Taywee/[email protected]@args: {build: ["CP args.hxx {{.INCLUDE}}/args.hpp"]}

3. then build dependdenccies by running:

   pkg fetch
   pkg install

4. build MISA-MD for hip (ROCm platform): check HIP_PATH and other config in script scripts/hipcc-wrapper-rocm.sh

   # in MISA-MD directory
   export CC=clang
   export CXX=${PWD}/scripts/hipcc-wrapper-rocm.sh
   cmake -B./cmake-build-hip -S./  \
       -DMD_HIP_ARCH_ENABLE_FLAG=ON \
       -DMD_HIP_ARCH_SRC_PATH=../misa-md-hip
   cmake --build ./cmake-build-hip/ -j 4

   build MISA-MD for hip (NVIDIA platform): check HIP_PATH and other config in script scripts/hipcc-wrapper-nv.sh, then run:

   export CC=clang
   export CXX=clang++
   LINKER=${PWD}/scripts/hipcc-wrapper.sh
   
   cmake -B ./build-gpu-test -S./ \
     -DMD_HIP_ARCH_ENABLE_FLAG=ON -DMD_HIP_ARCH_SRC_PATH=../misa-md-hip \
     -DCMAKE_BUILD_TYPE=Release \
     -DHIP_HIPCC_FLAGS="-std=c++11" \
     -DHIP_NVCC_FLAGS="-rdc=true" \
     -DCMAKE_LINKER=$LINKER \
     -DCMAKE_CXX_LINK_EXECUTABLE="<CMAKE_LINKER> <FLAGS> <CMAKE_CXX_LINK_FLAGS> <LINK_FLAGS> <OBJECTS> -o <TARGET> <LINK_LIBRARIES>"

   Note: If you need to generate an optimized executable file, you can use flag -DCMAKE_BUILD_TYPE=Release in cmake configuration step, which will use -O3 flag for compling and linking.