Samuel Pitoiset - HPC: An OpenCL simulation of molecular dynamics on heterogeneous architectures

A molecular dynamics (MD) simulation involves computing the evolution of a system of particles in time. It is mainly used in physics where applications need to track several millions of particles. Due to the compute-intensive nature of MD simulations, researchers tend to use highly parallel computing architectures and accelerators (e.g. NVIDIA GPU & Intel Xeon Phi). In this presentation, I attempt to showcase an efficient OpenCL simulation of short-range particle interactions on heterogeneous architectures. This multi-accelerators approach aims to distribute the workload among the devices and to overlap data transfer and code execution in order to reduce the latency.

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