DOE taps SBU guru, for a billion-billion reasons

Exa-ctly: A billion-billion computations per second? OK, but computational chemistry is going to need an entirely new architecture.
By GREGORY ZELLER //

An ambitious nationwide computational-chemistry effort – which could enhance critical biomass-based energy production, among other next-level sciences – will be led by one of Stony Brook University’s biggest brains.

The U.S. Department of Energy has named Robert Harrison, director of SBU’s Institute for Advanced Computational Science, chief architect of a DOE effort to improve the functionality of high-performance computational chemistry, which combines theoretical chemistry methods and super-efficient software to calculate structures, decipher molecular properties and solve other chemical conundrums.

Robert Harrison: Computer associate.

Robert Harrison: Computer associate.

The general idea is to improve the scale, performance, accessibility and portability of high-performance computational chemistry protocols. Harrison’s specific mission: improve the universal chemistry code NWChem, which powers next-level software suites focused on everything from biomolecules and nanostructures to relativistic effects and Gaussian basis functions.

It’s super-heady stuff, and the mindboggling effort to redesign the NWChem architecture will require not only Harrison and his IACS team, but contributions from Brookhaven, Argonne, Lawrence Berkeley, Pacific Northwest and Ames national laboratories – all DOE-managed facilities – as well as researchers at Virginia Tech.

Once completed, the project – officially titled “NWChemEx: Tackling Chemical, Materials and Biomolecular Challenges in the Exascale Era” – will allow researchers to “solve computational problems of increasing complexity,” Harrison noted.

The project aims to make NWChem’s architecture compatible with both theoretical exascale computers – capable of at least one exaFLOP, or a billion-billion calculations, per second, far faster than the fastest current supercomputers – and pre-exascale computers currently in use by national laboratories.

“This will greatly improve computational analysis and sharing of high-performance computational chemistry that is necessary to advance new energy and energy-related research,” Harrison said in a statement.

That includes research into biomass-generated energy, which derives power from biological materials harvested from living – or recently living – plant and animal organisms.

Harrison will work directly with NWChemEx project director Thom Dunning, a Battelle Fellow at Pacific Northwest National Laboratory, and deputy director Theresa Windus, a University of Iowa chemistry professor and Ames National Laboratory researcher. Other members of the NWChemEx team include computer scientists, computational chemists and applied mathematicians.

NWChemEx is part of the DOE’s Exascale Computing Project, which recently announced its first round of funding: $39.8 million to 22 research projects involving 45 research and academic institutions. NWChemEx is one of 15 ECP efforts to receive full funding through the Exacale Computing Project, in addition to seven partially funded projects.

The project’s ultimate goal is to create functional exascale computing by 2023.

Harrison’s appointment as the chief NWChemEx architect is the second significant honor bestowed upon Stony Brook’s IACS in as many months. In September, the National Science Foundation announced the institute would receive a $3 million Research Traineeship grant to bolster its Science Training & Research to Inform Decisions program, which is designed to give science, technology, engineering and mathematics students “unique interdisciplinary skills” that will help them translate complex data into sound socioeconomic policies.