Innovative and Novel Computational Impact on Theory and Experiment

1. Innovative and Novel Computational Impact on Theory and Experiment Presented byJulia C. White INCITE Manager whitejc@DOEleadershipcomputing.org 865-241-8796

2. Innovative and Novel Computational Impact on Theory and Experiment • Seeks very computationally intensive, large-scale projects to significantly advance science and engineering • Encourages proposals from universities, other research institutions and industry Awards made annually Peer-review of proposals for impact, computational readiness Allocations are from 1 to 3 years Average 10+ million compute hours per year

3. INCITE April 15th call for proposals Call for large-scale,computationally intensive, high-impact research proposals In 2010, powerful, leadership-class computing systems at DOE’s Argonne National Laboratory and Oak Ridge National Laboratory will provide over one billion processor hours to a limited number of researchers nationwide. The call is open to scientific researchers and research organizations, including industry; DOE Sponsorship is not required. INCITE awards help advance the state-of-the-art in areas such as For details about the DOE leadership computing facilities, see www.alcf.anl.gov and www.nccs.gov or contact INCITE@DOEleadershipcomputing.org to be added to an announcement distribution list. • Accelerator physics • Astrophysics • Chemical sciences • Climate research • Computer science • Engineering • Physics • Environmental science • Fusion energy • Life sciences • Materials science • Nuclear physics, and more

4. What’s new in 2010 • Beginning in 2010, INCITE will be jointly managed by the Argonne and Oak Ridge Leadership Computing Facilities • INCITE will allocate more than 1.3 billion hours on the DOE Leadership Computing Facilities at Argonne and Oak Ridge • NERSC and PNNL allocations will be offered through their own programs Except for changing the dates, it is “business as usual” for the INCITE Program

5. Also new in 2010 ASCR Leadership Computing Challenge (ALCC) program Open to scientists from the research community in academia and industry, ALCC program allocates up to 30% of the computational resources at NERSC and the Leadership Computing Facilities at Argonne and Oak Ridge, for special situations of interest to the Department with an emphasis on high-risk, high-payoff simulations in areas directly related to the Department’s energy mission national emergencies broadening the community of researchers capable of using leadership computing resources http://www.sc.doe.gov/ascr/incite/AllocationProcess.pdf

6. Leadership computers • IBM Blue Gene/P system • 40,960 quad-core compute nodes (163,840 processors) • 80 terabytes of memory • Peak performance of 557 teraflops • Cray XT system • 180,832 processing cores (2.1 GHz, 8 GB memory and 2.3 GHz, 16 GB memory) • 362 terabytes of memory • Aggregate peak performance of 1.64 petaflops Contact: INCITE@DOEleadershipcomputing.org

7. Eligibility The INCITE program is open to all scientific researchers and research organizations academic, governmental, and industrial needing large allocations of computer time, supporting resources, and data storage to pursue transformational advances in science and American industrial competitiveness. Current DOE sponsorship is not required.

8. INCITE process

9. Criteria Computational Readiness Scientific Peer Review • Appropriateness for the requested resources • Appropriateness of the computational approach • Technical readiness • Scientific and/or technical merit • Appropriateness of the proposal method • Team qualifications • Reasonableness of requested resources for the proposal

10. FAQs Q. Must I have research funding from the Department of Energy? A. No, DOE sponsorship is not required. Q. What constitutes a "computationally intensive" research project? A. A computationally intensive research project will use a majority of the processors and multiple cores, if applicable, in the proposed research. Q. The work I do as an industrial scientist is proprietary. Can I still apply? A. Yes, U.S. proprietary use is welcome. Contact the facility of interest as early as possible to discuss your proposed research. Q. Are foreign researchers and teams eligible to apply? A. Yes, foreign researchers may apply. Their proposals will be evaluated on the same scientific and technical criteria as those of domestic researchers. Single- and multi-year proposals are accepted Proposals may request access to a single resource, a single resource and an alternate (if the first is declined), or multiple resources NOTE

11. Explosive growth in allocations

12. Previous INCITE Awards In 2009 nearly 900 million processor-hours were awarded to 25 new projects and 41 renewal projects. 

13. Understanding the Molecular Basis of Parkinson’s Disease Understanding molecular mechanisms paves way to focus search for a treatment • By using computer simulations to study how abnormal structures on proteins in the brain can cause clumping, researchers at the University of California are gaining a better understanding of Parkinson’s Disease and ways to treat it. • Using molecular models and simulations together with biochemical and ultrastructural analysis, scientists showed that the clumping of a protein known as a alpha-synuclein in the brain can lead to harmful pore-like structures. In contrast, another protein, beta-synuclein, appeared to block the clumping action. “The anti-Parkinson’s drug based on the results of our modeling and simulations is in the early stages of development … These studies are impossible without a high-performance computer which is the Blue Gene at Argonne National Laboratory.” Igor Tsigelny, Univ. of California – San Diego, SDSC

14. Computational Protein Structure Prediction and Protein Design Generating computer models of unprecedented accuracy Proteins are the workhorse molecules of all biological systems. The long-range goal in protein prediction is to transform the science of structural biology from one that experimental to one that is largely computational. In the area of protein design, new enzymes that increase the rate of reactions not catalyzed by naturally occurring enzymes, new vaccines, new highly specific DNA-cleaving enzymes, and new protein-based inhibitors are being created. New enzymes are being developed in particular for use in cleaning up toxic wastes and for creating new fuel molecules. “It’s possible to create new types of proteins by removing undesired functionality and replacing it with a desired feature. Computationally engineering proteins with new functions is a new way to generate better drugs and even new biological organisms.” David Baker, University of Washington

15. Determining the Nature of heretofore Undetectable Particles A Billion-particle simulation of the dark matter halo of the Milky Way • Largest supercomputer simulation ever of dark matter evolving in a galaxy such as the Milky Way. • By dividing the galaxy’s envelope of dark matter into more than a billion parcels and simulating their evolution over 13 billion years, the team’s Via Lactea II simulation showed that small dark matter structures from early in the galaxy’s history survived, even as they were incorporated over billions of years into progressively larger structures.

16. Questions? For details about the 2010 INCITE Call for Proposals http://hpc.science.doe.gov INCITE@DOEleadershipcomputing.org