URBANA, Ill., July 6, 2017 — The National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign has awarded 3,697,000 node hours (NH) of time on the Blue Waters supercomputer to Illinois researchers from Spring 2017 proposal submissions.

The combined value of these awards is over $2.6 million dollars, and through the life of the Blue Waters program, NCSA has awarded over 43 million node hours to UI researchers—a value of nearly $27 million. Some of the time allocated for Blue Waters will go to projects that focus on HIV research, Laser Interferometer Gravitational-Wave Observatory (LIGO) simulations, genomics and global warming research.

NCSA researchers Eliu Huerta and Roland Haas will use their 495,000 NH allocation to generate catalogs of numerical relativity (NR) simulations with the open source, NR software called the Einstein Toolkit. NCSA is a an official member of the LIGO Scientific Collaboration (LSC), and Huerta and Haas share these simulations with the LSC to contribute to the validation of new gravitational wave transients.

Why Blue Waters? When LIGO detects a new gravitational wave transient, the NR waveforms are used to validate the astrophysical origin of the signal, and to constrain its astrophysical parameters. This time-critical analysis requires dozens of NR simulations, each requiring thousands of Blue Waters node hours of computer time that must be run in parallel to sample a higher dimensional parameter space. No other resource but Blue Waters can provide the required computational power on short notice.

Tandy Warnow, a professor in computer science and bioengineering at the University of Illinois at Urbana-Champaign, has been awarded 125,000 NH for her work on improving methods for phylogenomics, proteomics and metagenomics.

“The Blue Waters allocation is allowing us to develop new methods with much greater accuracy by testing and refining our algorithmic designs, so that we end up with new computational methods that are much more accurate than any current method, and that can scale to ultra-large datasets. None of this would be possible without Blue Waters!”

Juan Perilla and Jodi Hadden, researchers in the Theoretical and Computational Biophysics Group at the Beckman Institute, were allocated 582,000 NH for research focusing on virus capsids, the interactions of virus capsids with human factors and with antiviral drugs. Perilla says he and Hadden will use the allocation to study the effects of assembly inhibitor on the Hepatitis-B virus capsid and the HIV-1 capsid. “Blue Waters enables us to perform accurate, all-atom simulations of drug-compounds bound to the viral capsid and allows us to perform large-scale analysis of the results from the simulations,” said Pedilla.

Atmospheric sciences associate professor, Ryan Sriver and PhD candidate, Hui Li are using Blue Waters to explore the interactions between tropical cyclones (e.g. hurricanes) and Earth’s climate.

Sriver and Li are conducting a series of high-resolution global climate simulations using the Community Earth System Model (CESM), which features a 25 km atmosphere component capable of capturing realistic tropical cyclone activity—number, location, intensity—on a global scale. Results will enable key insights into the importance of tropical cyclones within Earth’s coupled climate system, as well as how storm activity may change in the future.

Narayana R. Aluru, Department of Mechanical Science and Engineering, could not perform the molecular dynamic simulations without the petascale power of Blue Waters. Aluru’s work focuses on systematic, thermodynamically consistent, structure-based coarse graining of room temperature ionic liquids. “Since the size of these ions is several nanometers and their interactions are highly dominated by electrostatics, the all-atom simulation of these systems is computationally expensive but critical. We perform molecular dynamics simulations which involve up to 400,000 atoms. These computationally expensive computations would not be possible to perform without a petascale supercomputer (Blue Waters),” said Aluru.

“The goal of our project is to uncover principles that drive the evolution of function in proteins,” said Gustavo Caetano-Anollés of the Department of Crop Sciences at the University of Illinois at Urbana-Champaign. “During previous Blue Waters allocations, we have performed 87 and 116 molecular dynamics simulations of protein loops on the timescales of approximately 10-12 and 50-70 nanoseconds, respectively,” said Caetano-Anollés. “In order to accomplish our goals in a timely fashion, we take advantage of efficient scalability on the NAMD simulation system in Blue Waters. Scalability coupled with GPU-computing provides acceleration gain vital to completing a project of this magnitude.”

“Using Blue Waters will allow us to self-consistently address the entire sequence of events leading to the development of a geomagnetic storm, and for the first time, to assess the implications of the induced electric fields to the enhancements of the near-Earth currents. This will provide the connection between the macro-scale dynamics and micro-scale processes leading to the development of a geomagnetic storm. As a result, this will significantly improve our space weather prediction capabilities,” said Raluca Ilie, Department of Electrical and Computer Engineering, about the impact of Blue Waters on her work, “Quantifying the Effects of Inductive Electric Fields in the Terrestrial Magnetosphere.”

Other researchers awarded Blue Waters allocations for Spring 2017 include:

• Stuart Shapiro (Department of Physics), Milton Ruiz, Antonios Tsokaros and Vasileios Paschalidis: 500,000 NH for “Gravitational and Electromagnetic Signatures of Compact Binary Mergers: General Relativistic Simulations at the Petascale”
• Matthew West (Department of Atmospheric Sciences), Nicole Riemer and Jeffrey H. Curtis: 240,000 NH for “Verification of a Global Aerosol Model using a 3D Particle-Resolved Model”
• Hsi-Yu Schive (NCSA), Matthew Turk, John Zuhone, Nathan Goldbaum and Jeremiah Ostriker: 230,000 NH for “Ultra-High Resolution Astrophysical Simulations with GAMER”
• Aleksei Aksimentiev (Department of Physics): 225,000 NH for “Epigenetic Regulation of Chromatin Structure and Dynamics”
• Mark Neubauer (Department of Physics), Philip Chang, Rob Gardner and Dewen Zhong: 140,000 NH for “Enabling Discoveries at the Large Hadron Collider through Advanced Computation and Deep Learning”
• Benjamin Hooberman (Department of Physics), Amir Farbin, Matt Zhang and Ryan Reece: 125,000 NH for “Employing Deep Learning Techniques for Particle Identification at the Large Hadron Collider”
• Nancy Makri (Department of Chemistry), Peter Walters and Amartya Bose: 100,000 NH for “Quantum-Classical Path Integral Simulation of Charge Transfer Reactions”
• Brad Sutton (Department of Bioengineering), Curtis Johnson, Alex Cerjanic and Aaron Anderson: 100,000 NH for “HPC-Based Approaches for High-Resolution, Quantitative MRI Applications”
• Brian Thomas (Department of Mechanical Science & Engineering): 75,000 NH for “Multiphysics Modeling of Steel Continuous Casting”

---

Source: NCSA