Plans to unite the capabilities of two cutting-edge technological facilities funded by the Department of Energy’s Office of Science promise to usher in a new era of dynamic structural biology. Through DOE’s Integrated Research Infrastructure, or IRI, initiative, the facilities will complement each other’s technologies in the pursuit of science despite being nearly 2,500 miles apart.
The Linac Coherent Light Source, or LCLS, which is located at DOE’s SLAC National Accelerator Laboratory in California, reveals the structural dynamics of atoms and molecules through X-ray snapshots delivered by a linear accelerator at ultrafast timescales. With last year’s launch of the LCLS-II upgrade, the maximum number of its snapshots will increase from 120 pulses per second to 1 million pulses per second, thereby providing a powerful new tool for scientific investigation. It also means that researchers will be producing much larger amounts of data to be analyzed.
Frontier, the world’s most powerful scientific supercomputer, was launched in 2022 at DOE’s Oak Ridge National Laboratory in Tennessee. As the first exascale-class system — capable of a quintillion or more calculations per second — it runs simulations of unprecedented scale and resolution.
Under the IRI, a team from ORNL and SLAC is establishing a data portal that will enable Frontier to process the results from experiments conducted by LCLS-II. Scientists and users at LCLS will leverage ORNL’s computing power to study their data, conduct simulations and more quickly inform their ongoing experiments, all within a seamless framework.
The developers behind this synergistic workflow aim to make it a road map for future scientific collaborations at DOE facilities, and they outline this workflow in a paper published in Current Opinion in Structural Biology. The authors include researchers Sandra Mous, Fred Poitevin and Mark Hunter from SLAC, and Dilip Asthagiri and Tom Beck from ORNL.
“It is truly an exciting period of simultaneous rapid growth in experimental facilities such as LCLS-II and exascale computing with Frontier. Our article summarizes recent experimental and simulation progress in atomic-level studies of biomolecular dynamics and presents a vision for integrating these developments,” said Beck, section head of Scientific Engagement at DOE’s National Center for Computational Sciences at ORNL.
The collaboration germinated through discussions between Beck and Hunter about their labs’ mutual mission to tackle “big” science and how to pool their resources.
“We have these amazing supercomputers coming online, starting at ORNL, and the new high pulse rate superconducting linear accelerator at LCLS will be transformative in terms of what kind of data we will be able to collect. It’s hard to capture this data, but now we have computing at a scale that can keep track of it. If you pair these two, the vision we are trying to show is that this combination is going to be transformative for bioscience and other sciences moving forward,” said Hunter, senior scientist at LCLS and head of its Biological Sciences Department.