Supersized Science

The Texas Advanced Computing Center (TACC) celebrated the official launch of its newest supercomputing system, Frontera, funded by a $60 million award from the National Science Foundation. Frontera aims to help scientists with the cyberinfrastructure resources to tackle some of the biggest unknowns in science. And it’s made a promising start, with an initial rank of #5 fastest supercomputer in the world and #1 fastest academic system, according to the June 2019 Top500 rankings.

Fleming Crim, the Chief Operating Officer of the National Science Foundation, gave opening remarks at the dedication event for the launch of Frontera. TACC Podcast host Jorge Salazar interviewed Crim about the NSF-funded Frontera system and the value of supercomputers for fundamental research.

The University of Texas at Austin has claimed a leadership role in supercomputing with the top academic system in the world, Frontera, located at the Texas Advanced Computing Center (TACC). The National Science Foundation awarded TACC $60 million for building and operating Frontera, the fifth fastest computer in the world according to the June 2019 Top500 rankings. Frontera’s dedication event on September 3, 2019 was marked by an address from UT Austin President Greg Fenves.

TACC podcast host Jorge Salazar interviewed President Fenves shortly afterwards, where he spoke on the impact the NSF-funded Frontera supercomputer will have on the university and the world at large.

Trust, but verify. The well-known proverb speaks to the heart of the scientific method, which builds on the results of others but requires that data be collected in a way that can be repeated with the same results. Beyond just recreating the conditions of a physical experiment, the computational analysis of data also factors into scientific reproducibility.

Joining host Jorge Salazar on the podcast are Dan Stanzione, Executive Director of the Texas Advanced Computing Center and Associate Vice-President for Research at the University of Texas at Austin; and Doug James, former Deputy Director for High Performance Computing at the Texas Advanced Computing Center. Most of the computational resources mentioned on the podcast such as the Stampede2 supercomputer are funded by the National Science Foundation.

Using supercomputers, scientists are just starting to design proteins that self-assemble to combine and resemble life-giving molecules like hemoglobin. Hemoglobin molecules in red blood cells transport oxygen by changing their shape. Four copies of the same protein in hemoglobin open and close like flower petals, structurally coupled to respond to each other.

A science team from the University of Texas at Austin and the University of Michigan made a flower-like structured molecule by supercharging proteins, which means they changed the subunits of proteins called amino acids to give them an overall artificially high positive or negative charge. The scientists first reported their findings in January of 2019 in the Journal Nature Chemistry. The scientists say their methods could be applied to useful technologies such as pharmaceutical targeting, artificial energy harvesting, 'smart' sensing and building materials, and more.

Host Jorge Salazar interviews Jens Glaser and Vyas Ramasubramani of the University of Michigan; and Anna Simon of UT Austin.

Story: www.tacc.utexas.edu/-/supercomputer…rotein-assembly

Music Credit: Raro Bueno, Chuzausen freemusicarchive.org/music/Chuzausen/

This podcast is part of our inaugural yearly magazine called Texascale, available at www.tacc.utexas.edu/texascale. Host Jorge Salazar interviews Charlie Dey, Director of Training and Professional Development at TACC. Dey outlined the the TACC Institutes, which work to educate the next generation of supercomputing professionals.

Full Q&A at this link:www.tacc.utexas.edu/texascale/2018/…e-workforce-gap

Music Credit: Raro Bueno, Chuzausen freemusicarchive.org/music/Chuzausen/

Change is in the air, and water, of the Arctic Ocean. Scientists are keeping an eye out on shrinking sea ice, five million square miles of floating ice surrounding the North Pole. It bounces sunlight back to space, which keeps polar regions cool and helps moderate global climate. An award-winning simulation shows the complex changes in circulation happening at one of Earth’s most remote and inaccessible places, the Arctic Ocean.

The Texas Advanced Computing Center (TACC) shared an award with UT Austin’s Institute for Computational Engineering and Sciences (ICES) for the Best Scientific Visualization & Data Analytics Showcase, "Circulation in the Arctic Ocean and its Marginal Seas: From Low Latitudes to the Pole and Back." The supercomputing conference SC18 gave the award in November of 2018 to the team of lead author Greg Foss and Briana Bradshaw of TACC; and An Nguyen, Arash Bigdeli, Victor Ocaña and Patrick Heimbach of ICES.

Podcast host Jorge Salazar interviews Greg Foss of TACC about the Arctic Ocean simulation and creating visualizations for science.

Story: www.tacc.utexas.edu/-/award-winning…to-arctic-ocean

Music Credit: Raro Bueno, Chuzausen freemusicarchive.org/music/Chuzausen/

It’s easy to take a lot for granted. Scientists do this when they study stress, the force per unit area on an object. Scientists handle stress mathematically by assuming it to have symmetry. That means the components of stress are identical if you transform the stressed object with something like a turn or a flip.

Supercomputer simulations show that at the atomic level, material stress doesn’t behave symmetrically. That’s according to a study published September of 2018 in the Proceedings of the Royal Society A. The findings could help scientists come up with new materials such as glass or metal that doesn’t ice up.

On the podcast to talk more about the stress study is Liming Xiong, Assistant Professor, Department of Aerospace Engineering, Iowa State University. Dr. Xiong used supercomputer allocations on XSEDE, the Extreme Science and Engineering Discovery Environment, funded by the National Science Foundation. That gave Xiong access to the Comet system at the San Diego Supercomputer Center; and Jetstream, a cloud environment supported by Indiana University, the University of Arizona, and the Texas Advanced Computing Center. Podcast host Jorge Salazar interviewed Liming Xiong.

Story: https://www.tacc.utexas.edu/-/a-new-way-to-see-stress-using-supercomputers

Music Credit: Raro Bueno, Chuzausen freemusicarchive.org/music/Chuzausen/

Any truck operator knows that hydraulics do the heavy lifting. Water does the work because it’s nearly incompressible at normal scales. But things behave strangely in nanotechnology, the control of materials at the scale of atoms and molecules. Using supercomputers, scientists found a surprising amount of water compression at the nanoscale. These findings could help advance medical diagnostics through creation of nanoscale systems that detect, identify, and sort biomolecules.

The unexpected effect comes from the action of an electric field on water in very narrow pores and in very thin materials. That’s according to research by Aleksei Aksimentiev and James Wilson of the Department of Physics at the University of Illinois at Urbana–Champaign. They published their findings in Physical Review Letters, June of 2018.

Aksimentiev and Wilson used supercomputer time awarded through XSEDE, the Extreme Science and Engineering Discover Environment, funded by the National Science. Foundation. XSEDE allocations allowed the researchers use of the Stampede1 and Stampede2 systems at the Texas Advanced Computing Center; and Blue Waters at the National Center for Supercomputer Applications.

Aleksei Aksimentiev joins podcast host Jorge Salazar to talk more about the study.

Story: www.tacc.utexas.edu/-/simulations-s…-dna-sequencing

Music Credit: Raro Bueno, Chuzausen freemusicarchive.org/music/Chuzausen/

The National Science Foundation announced on August 29, 2018 an award of 60 million dollars to the Texas Advanced Computing Center (TACC) at UT Austin for the acquisition and deployment of a new supercomputer that will be the fastest at any U.S. university and among the most powerful in the world. The new system is called Frontera , Spanish for "frontier," and it will begin operations in 2019.

On this TACC podcast, host Jorge Salazar interviewed Manish Parashar, Office Director for the the Office of Advanced Cyberinfrastructure at the National Science Foundation. Dr. Parashar took time out during the announcement event at TACC to talk more about the Frontera supercomputer.

Story Link: www.tacc.utexas.edu/-/a-new-fronter…nce-discoveries

Music Credit: Raro Bueno, Chuzausen freemusicarchive.org/music/Chuzausen/

Scientists have used supercomputers to engineer an enzyme that breaks down plastic. It’s called polyethylene terephthalate, or PET, and it’s used to make things like carpets and bottles for soda and water. This plastic pollutes the soil and the oceans. The scientists say it’s a first step toward recycling PET and other plastics into commercially valuable materials at industrial scale. They published their results March of 2018 in the Proceedings of the National Academy of Sciences.

The researchers took advantage for this study of computational resources of XSEDE, the Extreme Science and Engineering Discovery Environment, funded by the National Science Foundation. They used the Stampede2 supercomputer at the Texas Advanced Computing Center, and they used the Comet supercomputer at the San Diego Supercomputer Center. These systems helped them simulate the interactions of the plastic-degrading enzyme with PET.

On the podcast to talk about their study are co-authors Gregg Beckham and Lee Woodcock. Gregg Beckham is a senior research fellow and group leader at the US National Renewable Energy Laboratory. Lee Woodcock is an associate professor of chemistry at the University of South Florida. Jorge Salazar of TACC hosts the podcast.

Music Credit: Raro Bueno, Chuzausen freemusicarchive.org/music/Chuzausen/