NCI Presents: TechTake is an exciting opportunity for international computational and data science leaders to discuss and demonstrate how technology supports research.

Taking place on the last Tuesday of each month, this event will run online in order to reach diverse audiences across the globe and from all fields.

TechTake is designed to prompt engaging and in-depth conversations about both the current state and potential futures of technology to broaden and deepen understanding.

TechTake, with Jack Yang – University of New South Wales

Benchmarking VASP6 on Gadi

Around 30 % of the computational powers on HPCs are currently devoted to running calculations using DFT (Density-Functional-Theory), an extremely powerful method that can help scientists to understand the thermodynamic and electronic properties of matters, being either molecules, nanostructures, crystalline or amorphous solids. Among all the DFT codes, VASP (Vienna Ab-initio Simulation Package), is one of the most widely used packages for performing DFT calculations on periodic systems. Recently, a major update to VASP (version 6) has been released and is now accessible on Gadi. Whilst most of the new features introduced in VASP6 are around accelerating the post-DFT calculations (such as hybrid-DFT and GW approximations), standard DFT users will still be able to benefit from the new GPU-compilation of VASP6, which can provide a significant speedup when running the DFT calculations on larger systems. In this short seminar, Dr. Jack Yang from UNSW will present his benchmark results from running VASP6 on Gadi, focusing on features that one can see significant performance improvement in VASP6 compared to VASP5. We hope these new benchmark results will encourage existing VASP5 users to consider upgrading to VASP6, in order for them to make more efficient usage of the computational resources provided by Gadi from NCI.

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Dr. Jack Yang

Jack is Lecturer in Material Studies with Artificial Intelligence at the School of Material Science and Engineering and Materials and Manufacturing Futures Institute, UNSW. He is also a member of the Research technology Service Team under the office of the Pro-Vice-Chancellor (Research Infrastructure) at UNSW, to provide support for computational research on HPC across the University. Jack obtained his BSc(Nanotech) in 2008 and Ph.D. in 2011 from UNSW. Before returning to UNSW in 2017, Jack had been a Postdoctoral Research Fellow at Westfälische Wilhelms-Universität Münster, Germany, and the University of Southampton, the UK where he worked on developing new structure prediction and machine-learning methods for discovering new functional organic materials. Currently, Jack is leading his own group in AI-driven material studies at UNSW with major research interests in the electron and phonon dynamics in perovskites for electronic, photovoltaics, energy storage, and catalytic applications.