Introduction

Performance Portable Molecular Dynamics (PPMD) is a portable high level framework to create high performance Molecular Dynamics codes. The principle idea is that a simulation consists of sets of particles and most operations on these particles can be described using either a loop over all particles or a loop over particle pairs and applying some operation.

Publications / Citation

The relevant article with which to cite this project is:

A domain specific language for performance portable molecular dynamics algorithms, https://doi.org/10.1016/j.cpc.2017.11.006

For the Ewald implementation the relevant article is:

Long range forces in a performance portable Molecular Dynamics framework, Parallel Computing is Everywhere, 2018, pp. 37 – 46

Further discussion of the motivations and methodology can be found in:

Development Of A Performance-Portable Framework For Atomistic Simulations, http://people.bath.ac.uk/wrs20/wrs20_thesis.pdf

License

Copyright (C) 2017 W.R.Saunders

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see <http://www.gnu.org/licenses/>.

https://www.gnu.org/licenses/gpl.txt