38 Illinois research groups awarded time on Blue Waters leadership supercomputer

Thirty-eight research groups at the University of Illinois at Urbana-Champaign have been allocated new computation time on the Blue Waters supercomputer at the National Center for Supercomputing Applications (NCSA), with funding from the National Science Foundation (NSF). This round of allocations provides over 17 million node-hours, equivalent to over half a billion core hours, and is valued at over $10.5 million, helping Illinois researchers push the boundaries of innovation and frontier science discovery.

These new allocations present the opportunity for Illinois research teams to explore a broad set of new issues, ranging from how serotonin is transported in the human brain to assessing air quality in the United States. Allocations span between 30,000 node-hours to 1,000,000 node-hours each.

Illinois researchers have been annually presented the unique opportunity to apply for allocations on Blue Waters, which is capable of sustaining more than one quadrillion calculations per second, enabling them in pursuit of their scientific endeavors. This will be the final round of allocations, as Blue Waters is scheduled to be retired in December 2019. Over the life of the Illinois allocations process, over 64 million node-hours (equivalent to over 2 billion core hours) have been allocated with a value of $41.65 million. Throughout the entire lifespan of Blue Waters, University of Illinois researchers have been awarded a total of 118 million node hours (equivalent to over 3.8 billion core hours) valued at $72 million, which includes additional allocation types such as Illinois Strategic awards, NSF PRAC awards and Blue Waters Professor awards. Through this, NCSA contributes to the University’s mission of pioneering innovative research and being a leader in learning and discovery through a campus-wide peer-review process.

Allocations

• Charles Gammie and Patrick Mullen (LAS – Astronomy): “Magnetized Models of Giant Impacts” (300 Knh*)
• Donna Cox, Kalina Borkiewicz, Robert Patterson, Stuart Levy, Andrew Christensen and Jeff Carpenter (NCSA – Advanced Visualization Laboratory): “The CADENS Blue Waters Visualization Project” (175 Knh)
• Luke Olson and Amanda Bienz (ENG – Computer Science): “Scalable Solvers on Emerging Architectures” (75 Knh)
• Tandy Warnow, Bill Gropp, Erin Molloy and Pranjal Vachaspati (ENG – Computer Science): “Large-Scale Gene Tree and Species Tree Estimation using Blue Waters” (150 Knh)
• Justin Sirignano (ENG – Industrial and Enterprise Systems Engineering): “Deep Learning for Partial Differential Equation Applications” (58 Knh)
• Edgar Solomonik (ENG – Computer Science): “Parallel Matrix and Tensor Decompositions” (30 Knh)
• Rafael Bernardi (Beckman Institute – Theoretical and Computational Biophysics Group): “Tackling the Adhesion Mechanism of Antibiotic Resistant Pathogenic Bacteria” (520 Knh)
• Aleksei Aksimentiev, Christopher Maffeo, David Winogradoff, Himanshu Joshi and Kumar Sarthak (ENG – Physics): “Free Energy-Guided Design of Aerolysin Nanopore for Single-Molecule Protein Sequencing” (873 Knh)
• Lucas Wagner (ENG – Physics): “Effective Models for Spins, Spin-Orbit, and Electron Interactions in Complex Materials” (360 Knh)
• Hillary Schwarb (Beckman Institute – Biomedical Imaging Center), Aaron Anderson (Beckman Institute Fellow), Curtis Johnson and Bradley Sutton (ENG – Bioengineering): “Brain Structure and Function Evaluated with Magnetic Resonance Elastography” (50 Knh)
• Matthew Turk (School of Information Sciences), Wei-Ting Liao (LAS – Astronomy) and Hsi-Yu Schive (NCSA): “Global 3D Simulations of Massive Accretion Disks Surrounding the First Luminous Objects” (1,000 Knh)
• Huck Beng Chew, Soumendu Bagchi and Na Na (ENG – Aerospace Engineering): “Exploiting Moiré Effects to Control Plasma-Patterning of Twisted Bilayer Graphene” (230 Knh)
• Deborah Levin (ENG – Aerospace Engineering): “Learning about Modal Decompositions of Hypersonic Boundary Layer: Shock Interactions from Kinetic Petascale Simulations” (625 Knh)
• Jean Pierre Leburton (ENG – Electrical and Computer Engineering): “Damaged-DNA Detection through Atomically-Thin Solid-State Nanopores” (510 Knh)
• Emad Tajkhorshid (LAS – Molecular and Cellular Biology), Soumyo Sen, Eric Shinn, Aaron Chan (Beckman Institute – Center for Biophysics and Quantitative Biology) and Melanie Muller (Beckman Institute – Theoretical and Computational Biophysics): “Atomistic Dynamics of a Complete Zika Virus Envelope” (855 Knh)
• Paween Mahinthichaichan, Karan Kapoor, Mrinal Shekhar and Shashank Pant (Beckman Institute – Computational Structural Biology and Molecular Biophysics): “Lipid Modulation of Structure and Functions of Membrane Transporters” (388 Knh)
• Zhixia Li and Yang Zhang (ENG – Nuclear, Plasma and Radiological Engineering): “Study the Effect of Surface Defects on Hydrophobicity at Rare Earth Oxide-Water Interfaces using Molecular Dynamics Simulations Driven by ab initio-based Neural Network Potentials” (54 Knh)
• Paul Ricker and Yinghe Lu (LAS – Astronomy): “Effects of Active Galaxy Feedback on the Intracluster Medium” (935 Knh)
• Kaiyu Guan (ACES – Natural Resources and Environmental Sciences) and Jian Peng (ENG – Computer Science): “Field-Scale Evapotranspiration Mapping across the U.S. Corn Belt using a Multi-Satellite Data-Driven Approach” (528 Knh)
• Jinhui Yan, Songzhe Xu and Ning Liu (ENG – Civil and Environmental Engineering): “High-Fidelity Numerical Simulations of Offshore Floating Wind Turbines in Atmospheric Boundary Layer Flows and Ocean Waves” (100 Knh)
• Mark Neubauer, Rob Gardner and Dewen Zhong (ENG – Physics): “Deep Learning for Higgs Boson Identification and Searches for New Physics at the Large Hadron Collider” (515 Knh)
• Eliu Huerta, Roland Haas, Gabrielle Allen, Aaron Saxton (NCSA), Ed Seidel (ENG – Physics) and Zhizhen Zhao (ENG – Electrical and Computer Engineering): “Convergence of Numerical Relativity, Deep Learning at Scale, and Large Scale Computing for Multi-Messenger Astrophysics” (845 Knh)
• Zaida Luthey-Schulten, David Bianchi (LAS – Chemistry), Tyler Earnest (ENG – Physics), Troy Brier and Michael Hallock (LAS – Chemistry): “Whole Cell Simulations of Regulatory Processes in Bacterial Cells” (170 Knh)
• Stephen Nesbitt and Itinderjot Singh (LAS – Atmospheric Sciences): “High-Resolution Simulations of Convection Initiation near the Sierras de Córdoba Mountains in Argentina” (500 Knh)
• Jeffrey Moore (LAS – Chemistry), Giuseppe Licari (Beckman Institute – Theoretical and Computational Biophysics Group), Xing Jiang (Beckman Institute Fellow), Andres Arango (Center for Biophysics and Quantitative Biology) and Jimmy Do (LAS – Biochemistry): “Atomic Scale Simulations of Amyloid Beta Fibrils with Dismantling Polymer-Peptide Conjugates” (715 Knh)
• Milton Ruiz, Antonios Tsokaros and Stuart Shapiro (ENG – Physics): “Gravitational and Electromagnetic Signatures of Compact Binary Mergers: General Relativistic Simulations at the Petascale” (750 Knh)
• Donald J Wuebbles, Swarnali Sanyal and Xin Zhong Liang (LAS – Atmospheric Science): “Particulate Matter Prediction and Source Attribution for U.S. Air Quality Management in a Changing World” (400 Knh)
• Deborah Levin (ENG – Aerospace Engineering): “Modeling Plume Plasma Interactions with Spacecraft Surfaces using Hybrid CPU-GPU Strategies” (630 Knh)
• Purnima Ghale and Harley Johnson (ENG – Mechanical Science and Engineering): “Investigation of Dielectric Barrier Discharge Plasma Generators using Large Scale Electronic Structure Computations” (350 Knh)
• Caroline Riedl, Matthias Grosse Perdekamp, Marco Meyer and Riccardo Longo (ENG – Physics): “Mapping Proton Quark Structure using Petabytes of COMPASS Data” (600 Knh)
• Marcelo Garcia (ENG – Civil and Environmental Engineering), Paul Fischer (ENG – Computer Science) and Dimitrios Fytanidis (ENG – Civil and Environmental Engineering): “Turbulence and Stratification Effects in Wave Boundary Layers” (660 Knh)
• Yang Zhang, Yanqin Zhai and Zhikun Cai (ENG – Nuclear, Plasma and Radiological Engineering): “Impact of Geometrical Constraint and Interfacial Interactions on Hydrated Proteins under Confinement” (47 Knh)
• Narayana Aluru (ENG – Mechanical Science and Engineering): “Large-Scale Simulations on Soft/Hard Interfaces: Interfacial Science, Ionic Conductivity and Coarse-Grained Fluidic Transport” (378 Knh)
• Prashant Jain, Daniel Dumett Torres (LAS – Chemistry) and Sudhakar Pamidighantam (NCSA): “Investigation of Novel Electronic Topologies in Semiconductor Nanocrystal Surface States” (400 Knh)
• Dallas Trinkle (ENG – Materials Science and Engineering) and Dan Katz (ENG – Electrical and Computer Engineering): “Materials Modeling Optimization” (300 Knh)
• Tao Jiang, Po-Chao Wen (LAS – Biochemistry), Kin Lam (ENG – Physics), Zhiyu Zhao (Center for Biophysics and Quantitative Biology) and Archit Vasan (ENG – Physics): “Molecular Mechanisms of Lipid and Ion Translocation in a Phospholipid Scrambling Machinery” (750 Knh)
• Lijun Liu (LAS – Geology): “4-D Geodynamic Modeling with Data Assimilation: Moving beyond the Theory of Plate Tectonics” (575 Knh)
• Diwakar Shukla (LAS – Chemical and Biomolecular Engineering) and Erik Procko (LAS – Biochemistry): “Mechanism of Serotonin Transport in Human Brain” (600 Knh)

Note: 1 Knh = 1,000 node-hours

About Blue Waters

The Blue Waters petascale supercomputer is one of the most powerful supercomputers in the world, and is the fastest sustained supercomputer on a university campus. Blue Waters uses hundreds of thousands of computational cores to achieve peak performance of more than 13 quadrillion calculations per second. Blue Waters has more memory and faster data storage than any other open system in the world. Scientists and engineers across the country use the computing and data power of Blue Waters to tackle a wide range of challenges. Recent advances that were not possible without these resources include computationally designing the first set of antibody prototypes to detect the Ebola virus, simulating the HIV capsid, visualizing the formation of the first galaxies and exploding stars, and understanding how the layout of a city can impact supercell thunderstorms.

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