README.md

MRMD

Multi Resolution Molecular Dynamics

How to Build

Requirements

Infrastructure

• A C++17 compatible compiler
• CMake >= 3.25

Libraries

Integrated libraries

• CLI11
• fmt
• yaml-cpp
• Kokkos You need to specify correct flags for the intended target architecture and backend.
• Cabana
• googletest

Optional libraries

• MPI
• parallel installation of HDF5
• Python

CMake configuration options

MRMD specific options

Flag	Description	Default
MRMD_ENABLE_COVERAGE	Enable code coverage. (clang)"	OFF
MRMD_ENABLE_HDF5	Enable HDF5 support.	OFF
MRMD_ENABLE_MPI	Enable MPI support.	OFF
MRMD_ENABLE_PYTHON	Enable Python bindings.	OFF
MRMD_ENABLE_TESTING	Build tests and add them to ctest.	ON
MRMD_VEC_REPORT	Enable reporting of loop vectorization.	OFF
MRMD_VERBOSE_ASSERTS	Verbose asserts are only available on CPU!	OFF
MRMD_WERROR	Treat warnings as errors.	OFF

Kokkos specific options

Flag	Description	Options
Kokkos_ENABLE_*	Enable Kokkos backends	SERIAL, OPENMP, CUDA, ...
Kokkos_ARCH_*	Select target architecture	AMPERE80, NATIVE, ...

Build Instructions

git clone https://github.com/XzzX/mrmd
cmake -S mrmd \
      -B mrmd-build \
      -DCMAKE_BUILD_TYPE=Release \
      -DMRMD_ENABLE_PYTHON=ON \
      -DKokkos_ENABLE_SERIAL=ON \
      -DKokkos_ENABLE_OPENMP=ON \
      -DKokkos_ARCH_NATIVE=ON
cmake --build mrmd-build --parallel 8
export PYTHONPATH=$(pwd)/mrmd-build/pyMRMD/:$PYTHONPATH
cd mrmd-build/examples/Argon
./Argon
python argon.py