Molecular Dynamics using SYCL and complete offload analysis

This project is a molecular dynamics simulation of N particles in a 3D box, with periodic boundary conditions. The particles interact with each other through the Lennard-Jones potential, which is a commonly used pairwise potential in molecular simulations. The simulation is implemented using the SYCL (Single-source DPC++ heterogeneous programming for OpenCL) programming model for parallelism. The simulation consists of two main steps: computing pairwise forces between particles and updating particle positions and velocities. Each step is executed in parallel using SYCL, which allows for efficient execution on heterogeneous hardware. The computation of pairwise forces is parallelized by assigning each particle to a compute unit, and updating particle positions and velocities is parallelized similarly. In summary, this project demonstrates the use of SYCL for the implementation of a molecular dynamic’s simulation.

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