Optimising a Molecular Dynamics Application

The full source code is available on GitHub.

Problem Statement

The second part of the Performance Programming module (EPCC11009), was to manually optimise a C-based molecular dynamics simulation code. The project required the transformation of a suboptimal legacy codebase into a high-performance solution, prioritising runtime reduction without compromising the integrity of the simulation results. A key restriction imposed by the project was that all optimisations must be done using a single thread i.e no multi-threading.