CabanaMD

is a proxy application for molecular dynamics (MD) based on ExaMiniMD, modified to replace features with the CoPA Cabana Particle Toolkit: https://github.com/ECP-copa/Cabana

ExaMiniMD is a proxy app and research vehicle for MD using Kokkos: https://github.com/ECP-copa/ExaMiniMD

Build instructions

The following shows how to configure and build CabanaMD.

Dependencies

CabanaMD has the following dependencies:

Dependency	Version	Required	Details
CMake	3.9+	Yes	Build system
MPI	GPU Aware if CUDA Enabled	Yes	Message Passing Interface
Kokkos	2.7.0	Yes	Provides portable on-node parallelism
Cabana	0.3-dev	Yes	Performance portable particle algorithms

Build Kokkos, followed by Cabana: https://github.com/ECP-copa/Cabana/wiki/Build-Instructions

Build instructions are available for both CPU and GPU. Note that Cabana with MPI is required (-D Cabana_ENABLE_MPI=ON)

CPU Build

After building Kokkos and Cabana for CPU:

# Change directories as needed
export KOKKOS_INSTALL_DIR=$HOME/install/kokkos
export CABANA_INSTALL_DIR=$HOME/install/cabana

cd ./CabanaMD
mkdir build
cd build
pwd
cmake \
    -D KOKKOS_DIR=$KOKKOS_INSTALL_DIR \
    -D CABANA_DIR=$CABANA_INSTALL_DIR \
    -D CabanaMD_ENABLE_Serial=OFF \
    -D CabanaMD_ENABLE_OpenMP=ON \
    -D CabanaMD_ENABLE_Cuda=OFF \
    \
    .. ;
make install
cd ../../

GPU Build

After building Kokkos and Cabana for GPU: https://github.com/ECP-copa/Cabana/wiki/Build-Instructions#GPU-Build

the GPU build is identical to that above except the options passed to CMake:

cmake \
    -D CMAKE_CXX_COMPILER=$KOKKOS_SRC_DIR/bin/nvcc_wrapper \
    -D KOKKOS_DIR=$KOKKOS_INSTALL_DIR \
    -D CABANA_DIR=$CABANA_INSTALL_DIR \
    -D CabanaMD_ENABLE_Serial=OFF \
    -D CabanaMD_ENABLE_OpenMP=OFF \
    -D CabanaMD_ENABLE_Cuda=ON \
    \
    .. ;