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.
Speaker(s)
Mr. Abhishek Nandy - Chief Data Scientist at PrediQt Business Solution PVT LTD & Intel® oneAPI Certified Instructor
Abhishek Nandy is currently working as Chief Data Scientist at PrediQt Business Solution PVT LTD where he is shaping new llm tools for clients and brings in a mixture of experience, research aptitude and large industry exposure. He is an entrepreneur, a teacher, author, researcher and dreamcatcher. He has worked on various domains such as pharmaceutical, manufacturing and retail, and has led several teams in research and product development.
He has a B.Tech degree and a curious mind. He is also an Intel Black Belt Developer – a coveted open-source Intel award given to people who have contributed to Intel Open Source Contribution. He has authored 4 books and is currently pursuing his PHD in Industrial IoT and AI.
