We describe a highly optimized implementation of MPI domain decomposition in a GPU-
enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer …

We analyse gather-scatter performance bottlenecks in molecular dynamics codes and the
challenges that they pose for obtaining benefits from SIMD execution. This analysis informs …

In this paper we detail the key features, architectural design, and implementation of rCUDA,
an advanced framework to enable remote and transparent GPGPU acceleration in HPC …

Rationally designing roll-to-roll printed organic photovoltaics (OPVs) requires a fundamental
understanding of active layer morphologies optimised for charge separation and transport …

Molecular dynamics (MD) simulation is a common tool to study the physical movements of
atoms and molecules in many research fields. However, it is an extremely time-consuming …

In various research of atom and molecule physical movements, molecular dynamics (MD)
simulation is a common tool to simulate and investigate the real molecular motion. However …

Mesoscale simulation techniques have helped to bridge the length scales and time scales
needed to predict the microstructures of cured epoxies, but gaps in computational cost and …

Abstract Boron oxide (B 2 O 3) is investigated by a combination of ab initio (DFT-based)
molecular dynamics (MD) simulations and classical MD simulations. From the trajectories of …

This paper investigates the development of a molecular dynamics code that is highly
portable between architectures. Using OpenCL, we develop an implementation of Sandia's …

The predictive capabilities of computational materials science today derive from overlap**
advances in simulation tools, modeling techniques, and best practices. We outline this …