Session 1: Strategic Science Drivers of Future Innovation

1. Session 1:Strategic Science Drivers of Future Innovation Co-chairs: Georgia Tourassi& Jack Wells Acknowledgement & thanks to SMC 2014 program committee: Gene Ice, Jim Hack, John Turner, David Dean, Phil Ferguson, Jayson Hines, & Becky Verastigui

2. SMC 2014 Conference Theme Integration of computing and data into instruments of science and engineering […] advance our understanding of the state-of-the art in high-performance computing, simulation science, and data analytics, and how these symbiotic disciplines are being integrated today into instruments of science and engineering research. High-performance computing has advanced in capability to the point that integration with large and complex data sets is the norm, bringing simulation and data analytics together. These two fields can be merged to achieve mission goals and societal impacts.

3. Curiosity a car-sized robotic rover exploring Gale Crater on Mars as part of NASA's Mars Science Laboratory mission (MSL) Unique National Resource • 2004 NASA RFP scientific instruments • 26 Nov. 2011, launched • 6 August 2012, landed • Curiosity's design will serve as the basis for a planned Mars 2020 rover mission. • $2.5 Billion, total development cost “Our facility [Titan] has more in common with the Mars Rover than it does with a typical computer cluster.” O.E. Bronson Messer, 6 August 2012

4. We have established CADES to provide core compute and data services for ORNL and partnersCADES is a cross-cutting center: it shares both data infrastructure and compute & data science expertise with and among many projects A rich set of flexibly composable services coupled with experts in data science partnering with domain scientists on their challenges

5. Breakthrough Science at all Scales Fusion Energy A team led by Princeton Plasma Physics Laboratory’s C.S. Chang increased the performance of its fusion XGC1 code fourfold on Titan using its GPUs and CPUs. Liquid Crystal Film Stability ORNL Postdoctoral fellow Trung Nguyen ran unprecedented large-scale molecular dynamics simulations on Titan to model the beginnings of ruptures in thin films wetting a solid substrate. Turbomachinery Ramgen Power Systems is using to optimize novel designs based on aerospace shock wave compression technology for gas compression systems, such as carbon dioxide compressors. Earthquake Hazard Assessment To prepare California for the next “big one,” SCEC joint researchers have simulated on Titan earthquakes at high frequencies for more detailed predictions that are needed by structural engineers. Nuclear Reactors A team performed core physics power-up simulations of the Westinghouse AP1000 pressurized water reactor core using CASL’s Virtual Environment for Reactor Application. Climate ScienceSimulations on OLCF resources help to recreate the climate during the first half of the last deglaciation period and identify why temperatures and deglaciation rates differed between the hemispheres.

6. Strategic Science: Drivers of Future Innovation • Where are today’s challenges and opportunities leading us to new mission accomplishment and societal impacts • How do we integrate talent, capabilities, and resources to innovate and solve important, challenging problems

7. Session I:Strategic Science: Drivers of Future Innovation • Belinda Seto, Deputy Director National Eye Institute, NIH • John Mandrekas, Theory Lead, Fusion Energy Sciences, DOE Office of Science • SadasShankar, Senior Principal Engineer and Program Leader for Materials Design, Design and Technology Group, Intel • 10:00 a.m. Break • Tomonori Yamada, Associate Professor, Research into Artifacts, Center for Engineering (RACE) University of Tokyo • Joe Carlson, Leader, Nuclear, Particle, Astrophysics and Cosmology Group, Los Alamos National Laboratory • Ben Preston, Deputy Director & Senior Research Scientist, Climate Change Science Institute, Oak Ridge National Laboratory

8. Big Data: Innovative Approaches to Biomedical Research Discovery and HealthBelinda Seto, Deputy Director,National Eye Institute, NIH “Biomedical datasets are increasingly large and complex, ranging from the molecular level to the population level. Across these levels, there are opportunities to integrate disparate datasets to extract knowledge that is multi-dimensional and not confined to the scale of a single dataset. “ “There will be immediate benefit for computing capability that goes beyond a single computer. Data stored in dispersed servers can be accessed and analyzed through seamlessly connection. Furthermore, creative and innovative research hypothesis will be generated from the analysis of large and diverse datasets beyond the initial single dataset.”

9. High Performance Computing in Fusion Energy SciencesJohn MandrekasTheory Lead, Fusion Energy Sciences, DOE Office of Science “High performance computing is an essential tool for advancing the mission of the Fusion Energy Sciences program and for meeting its goal of developing the predictive capability needed for a sustainable fusion energy source. The development of an experimentally validated predictive capability for magnetically confined plasmas is more urgent today as the world fusion program enters the burning plasma era, exemplified by the construction of ITER, the world's first burning plasma experiment. The current status in fusion simulations is reviewed and the key challenges and future directions are discussed.”

10. If Exascale is the answer, what is the question?SadasivanShankarSenior Principal Engineer and Program Leader for Materials Design, Intel “The intent of the paper is to attempt to address both fundamental and applied questions that could be answered by the availability of exa-scale computing. We develop a premise that information fueled by large-scale computing, storage, and connectivity is enabling scientific and technological breakthroughs. Based on our own work and advancement in the fields of nanotechnology, new synthesis, automation, algorithms, we propose a vision of an exciting future, where informatics-based design could play a central role in the areas of materials, sustainable energy, and biotechnology.”

11. Structural and vibration simulation of important structures towards 2020+Tomonori YamadaAssociate Professor, The University of Tokyo “[…] the safety requirement of important structures such as nuclear power plants under seismic events is extremely high enough to perform real experiments to evaluate the structural integrity of mechanical components. However, such experiments have been performed on the independent sets of components because the ability of experimental facilities is limited. Hence, a numerical simulation, which can treat full-scale large important structures, is indispensable especially after The Great East Japan Earthquake / Tsunami (GEJE/T) of 9.0 Mw on March 11, 2011. In this presentation, we overview the latest R&D of our structural and vibration simulation on K computer and describe the future simulation technologies towards 2020+.

12. Computational Nuclear Physics from Quarks to StarsJoe CarlsonNuclear, Particle, Astrophysics, and Cosmology Group Leader, Los Alamos National Laboratory “Modern nuclear physics attempts to bridge the scales from very small (quarks and gluons) through nuclear interactions to nuclei and their role in extreme astrophysical environments.  The energy scales vary from fractions of an MeV to multiple GeVs, requiring  large-scale computing to bridge these gaps.  The goals include understanding the properties of nuclei themselves; using nuclei to probe fundamental physics including neutrino properties and  physics beyond the standard model; and using nuclear physics to understand astrophysical environments including neutron stars, supernovae.”

13. Climate Change, Disaster Risk Management, and AdaptationBenjamin L. PrestonDeputy Director, Climate Change Science Institute, Oak Ridge National Laboratory “Globally, natural hazards and disasters are responsible for significant economic losses, ecosystem disruptions, and human morbidity and mortality. Enhanced understanding of the complex interactions among the physical environment, economic development, demographic change, and decisions regarding disaster risk management can have significant benefits for reducing future societal vulnerability to disasters.” “High performance computing, large-scale data mining and fusion, advanced visualization, uncertainty characterization, and enhanced accessibility and interoperability of such technologies and methods have important roles to play in meeting this challenge.”