CabanaMD interface

Purpose

The CabanaMD interface adds the neural network potential method in a proxy application which uses the Cabana particle library. Cabana uses the Kokkos programming model to run on multi-core CPUs and GPUs; CabanaMD provides a simple MD code to explore performance with Cabana and Kokkos. The Cabana version of n2p2 reimplements a small part of the neural network potential to enable simulations on the GPU [1].

Build instructions

Go to the src directory and compile with the CabanaMD interface enabled:

cd src
make libnnpif INTERFACES=CabanaMD

Alternatively, set the INTERFACES variable in the master makefile (src/makefile) to CabanaMD and just run in the src directory:

make libnnpif

For dynamic linking add the argument MODE=shared.

Note

If dynamic linking (make libnnpif MODE=shared) is used, you need to make the NNP libraries visibile in your system, e.g. add this line in your .bashrc:

export LD_LIBRARY_PATH=<path-to-n2p2>/lib:${LD_LIBRARY_PATH}

This completes the necessary steps on the n2p2 side, further instructions on how to build CabandaMD together with this interface are provided here.

Usage

See here for building and running CabanaMD after building n2p2 (with the CabanaMD interface).