At the ALCF, users’ projects cover the full spectrum from the research of very basic science (evolution of the universe) to engineering applications (new materials, engine design, and energy efficiency).
One of the many research projects employs machine learning as part of the data analysis. University of Cambridge materials scientist Jacqueline Cole, who also holds a joint appointment at Argonne, aims to discover a next-generation photovoltaic technology that mimics photosynthesis. This technology, the dye-sensitized solar cell, is a leading contender for future ‘smart windows’ that would generate electricity from sunlight. Cole and her team use the ALCF resources to identify candidates for new dye materials that would be suitable for such cells. The overarching concept of this work is to search through a representative set of all possible chemical molecules and use artificial intelligence to target molecules with optical properties that would yield optimum device function in these solar cells.
Another project combines observation with next-generation data analysis and simulation. The Computing the Sky at Extreme Scales or “ExaSky” project, led by Argonne physicists and computational scientists Salman Habib and Katrin Heitmann, will reconstruct all the processes in the formation of the universe. Habib’s and Heitmann’s team has spent time rewriting their code from scratch, making it among the fastest science production codes in use today. This rewriting is also allowing the work to move very efficiently from one computer architecture to another and from one machine generation to the next.
Papka is actively evolving the capabilities and overall utility of Leadership Computing Facilities. “Figuratively speaking, we want to blow the walls off these facilities,” says Papka. “For decades the procedure has been to write code, compile it, submit it to the facility queue, run the job, collect the data, and then take it back to your home institution for analysis,” says Papka. “I think that day is done.”
He expects real-time computing, with analysis happening while the simulations are running, to become the standard.
“The rest of the world has seen the power of supercomputing and what it can bring to their innovation. We are seeing a more diversified deployment of supercomputers worldwide—which is a good thing.”
As to Papka’s advice for his successor someday: “DOE Leadership Computing Facilities exist to serve the research community. As stewards of these resources, we must provide an environment that not only meets the needs of the user but the future they have not yet imagined.”
In Fiscal Year 2019, the ALCF and the other user facilities welcomed more than 35,000 researchers – from academic, industry, and government laboratories in all 50 states and the District of Columbia – to perform new scientific research. For details on the DOE Office of Science User Facilities, go to https://science.energy.gov/user-facilities/.
Please go to Profiles of User Facilities Directors to read more articles on the directors for the Office of Science user facilities.
The Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, please visit www.energy.gov/science.