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Analyze Molecular Dynamics Applications with Intel® Advisor: Developer Spotlight

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Molecular dynamics is a computerized simulation technique used for analyzing the physical aspects of atoms and molecules. Based on the mechanics governing interatomic interactions, it enables predicting and investigating the motions of atoms in a molecular system over time. It plays an important role in molecular and material science applications such as drug discovery.

In a YouTube video, Abhishek Nandy talks about a molecular dynamics application coded with SYCL* and its GPU offload analysis with Intel® Advisor.

Video Highlights

The video walks you through the following:

  • Overview of the SYCL application code

  • Comparison of effective CPU utilization and hotspots analysis for two simulation results (one with 1000 and the other with 1500 particles) with Intel® VTune Profiler.

  • Intel Advisor’s offload analysis results include which loops were offloaded, which factors affected the offload, and how to remodel the offload to different target devices.

  • Other perspectives of Intel Advisor, such as vectorization insights and CPU/GPU roofline analysis, to maximize application performance.

  • Execution steps to view the Intel Advisor results on a GUI.

Check out the complete video here.

Learn About Intel Advisor

Intel Advisor is a flexible design and analysis tool available as a part of the oneAPI ecosystem. It helps you design efficient application code in C, C++, SYCL*, Fortran, OpenMP*, OpenCL, and Python*. It gives you detailed perspectives of your application, such as vectorization insights, roofline analysis report, thread prototyping, and memory usage. It also enables functionalities such as dependency flow graphs’ design and analysis as well as code annotations.

You can install Intel Advisor as a part of the Intel® oneAPI Base Toolkit or download its standalone version, both for free! You can also try your hands on oneAPI tools on the beta version of the Intel® Developer Cloud platform.

What’s Next?

Get started with Intel Advisor today and explore several ways to design, analyze and optimize a high-performant application code. Here are some details resources for you to get into the details of the amazing tool:

We motivate you to know about other AI, HPC, and Rendering tools in the oneAPI-powered software portfolio.

About The Author

Abhishek Nandy is an Intel-certified oneAPI innovator and instructor. He is the co-founder of Dynopii and a chief data scientist. He attained the degree of Ph.D. in AI at Vignan’s Foundation for Science, Technology & Research, Andhra Pradesh (India).

About the Author
Technical Software Product Marketing Engineer, Intel