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PaCER Seminar: Materials Science

8 June 2021
10:00am - 11:00am

Ten research projects were successfully granted access to the first Pawsey Centre for Extreme-scale Readiness (PaCER) program, establishing Australia’s research platform for extreme-scale computing.  

Pawsey is hosting a series of seminars throughout June showcasing the first cohort of PaCER researchers’ projects. The first in the series focuses on Materials Science and showcases Prof Debra Bernhardt from the University of Queensland and Dr Giuseppe Barca from the Australian National University. 

The focus of the PaCER program is on both extreme scale research (algorithms design, code optimisation, application and workflow readiness) and using the computational infrastructure to facilitate research for producing world-class scientific outcomes. 

The program is a partnership for collaboration between researchers and Pawsey Supercomputing Centre supercomputing specialists using the latest infrastructure provided by Setonix. 

Join us on each Tuesday in June to find out about their projects and their research impacts across Australia and the world. 

Register to join the online seminar here.

About the projects

  • VISCOUS: Vastly Improved Software for Couette flow Simulations 
  • Towards a molecular-level understanding of flow-induced physical and chemical reactions 
  • Debra Bernhardt, UQ

ARC Australian Laureate Fellow, Professor Debra Bernhardt has partnered with Pawsey, as part of PaCER projects, aiming to develop high-performance codes for nonequilibrium molecular dynamics to create large-scale, first-principles molecular simulations with the capacity to design and control flow-induced chemical and physical reactions in liquids. These interactions are important to a wide range of industrial and biomedical applications, including advanced materials manufacturing, nanoscale filtration, and drug delivery technology.

In this project, the team will extend and optimise the nonequilibrium capacity of the LAMMPS molecular dynamics suite to take advantage of the large increases in computational power from the Pawsey Centre’s upcoming extreme-scale system.

The software and algorithms in this project will be developed as plugins for LAMMPS, with the goal of making large nonequilibrium molecular dynamics simulations available to a large research community. LAMMPS is one of the most popular molecular dynamics software suites and has seen widespread adoption in fields such as biomedical science, chemical engineering and materials science; making this work available as a user-friendly plugin will give it tremendous reach among researchers and practitioners.

  • EXESS – the EXtreme-scale Electronic Structure System 
  • The Extreme-Scale Electronic Structure System (EXESS): Predicting the Chemistry of Nanomaterial Interfaces 
  • Giuseppe Barca, ANU

Collaborators: ANU/ Monash/ Flinders/ Deakin/ Ames National Laboratory/ Argonne Leadership Computational Facility 

 Professor Giuseppe Barca’s team is working towards developing HPC software able to predict the chemical properties of large molecular systems with an accuracy that rivals’ experiments have not yet achieved (Absolute error less than 1 kcal/mol). 

ThPaCER effort aims to establish an EXtreme-scale Electronic Structure System (EXESS) that will provide a framework for a continuing community-wide effort to develop next-generation molecular modelling capabilities that support a broad spectrum of chemistry, biology and material science research on computing systems ranging from petascale to exascale and beyond.  

EXESS will allow researchers to accurately predict the chemical properties of molecular systems that play a pivotal role both in scientific and industrial leadership, but that because of their combined large size and high required accuracy currently lie beyond the Australian computational software and hardware capabilities. 

The effectiveness of EXESS will be explicitly demonstrated by using it to tackle a challenge identified as a key bottleneck for the future development of nanotechnology and material science: the chemical characterization of nanomaterial interfaces 

The coupling between EXESS and the GAMESS ECP project will also allow the deployment of the software on the exascale systems Frontier (Oak Ridge Leadership Computing Facility) and Aurora (Argonne Leadership Computing Facility), thereby establishing a long-standing international collaboration between the Pawsey Supercomputing Centre, this PaCER team and the Argonne and Oak Ridge National Labs. 

About the presenters

Debra Bernhardt is an ARC Australian Laureate Fellow in the Australian Institute for Bioengineering and Nanotechnology (AIBN) and School of Chemistry and Molecular Biosciences at The University of Queensland. Her research program focuses on theoretical and computational approaches to develop a fundamental understanding of the behaviour of matter with a focus on nonequilibrium systems.  Debra applies these approaches to a wide range of problems, particularly transport in nanoscale systems, fluctuation phenomena, design of materials, energy storage and conversion. She is a Fellow of the Royal Australian Chemical Institute and a Fellow of the Australian Academy of Sciences, and was the recipient of the Association of Molecular Modellers of Australasia Medal in 2017. Debra publishes in her maiden name (Debra J. Searles).

Giuseppe Barcais a Lecturer in High-Performance Computing (HPC) in the School of Computing at the Australian National University (ANU), where he convenes the course of High-Performance Scientific Computation. He is one of the PIs of GAMESS ECP, wherein he leads the GPU development team and activities for the project. In 2020, as part of the GAMESS ECP project Barca broke the world record for the largest Hartree-Fock calculation using over 26,000 NVIDIA V100 GPUs on the Summit supercomputer at Oak Ridge.

Giuseppe holds a Bachelors’ (summa cum laude) and a Masters’ Degree (summa cum laude) in Chemical Engineering from the University of Salerno in Italy. His Masters’ Degree was awarded an Honor Mention to the academic career. Giuseppe obtained his PhD in Computational Quantum Chemistry from the ANU, working under the supervision of Prof. Peter Gill. From 2017 to 2018, Barca worked as a Postdoctoral Fellow in the Research School of Chemistry at the ANU on the development of massively parallel approaches in computational chemistry. In 2018, he took the role of Research Fellow in HPC at the RSCS under Prof. Alistair Rendell, and joined the GAMESS ECP group under Prof. Mark Gordon at the Iowa State University (Ames Lab). In 2020, Giuseppe started his independent career as a Lecturer in HPC at the SoCo.

Barca’s main research focus is the development of high-performance computational science algorithm for cutting-edge HPC systems, such as exascale supercomputers.
Dr Barca is a developer of both the Q-Chem and GAMESS quantum chemistry software packages.

Register to join the online seminar here.