Leadership Computing and NSF s Computational Ecosystem

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1 Leadership Computing and NSF s Computational Ecosystem Enabling Transformations at the Frontiers of Science and Engineering HPCUserForum September 5, 2018 Irene Qualters Senior Science Advisor, NSF Computer and Information Science and Engineering Directorate 1

2 Leadership-Class Computing Leadership-Class Computing is a computing ecosystem composed of Instrument(s), Software and Expertise that provides capacities and capabilities for S&E research not possible otherwise Leadership Computing investments represent strategic national assets that are important Cloud to US leadership in science and engineering, as well as economic competitiveness.

3 Leadership Computing Investment Represents a National Asset NSF Leadership Computing investments, along with complementary investments by other agencies (DOE, NIH, DOD, NASA, etc.) and governments represent strategic assets for advancing science and engineering Blue Waters, UIUC 3

4 NSF Leadership Computing Support (Blue Waters/UIUC) Is Enabling Advances in National Priorities Not Otherwise Possible Blue Waters team of application consultants and CI experts Full-scale model of the brain hippocampus to understand neurological disorders. Soltesz (Stanford) Plasma simulations critical to design of smaller, cheaper particle accelerators Mori (UCLA) Modeling relativistic accretion dynamics of Super Massive Black Hole mergers Campanelli (RIT) Space weather models incorporating X-ray bursts and high-energy physics associated with intense solar activity. Stein (Michigan State) 4

5 UIUC/ Blue Waters Experience stimulating new research collaborations to enable dramatic and unanticipated advances On September 4, 2018 PGC released the Reference Elevation Model of Antarctica ( REMA) providing the first high resolution (8-meter), high accuracy terrain dataset of approximately 98% of Antarctica. REMA is constructed from DigitalGlobe satellite imagery licensed by the National Geospatial- Intelligence Agency. Mulock Glacier, between Byrd Glacier and the McMurdo Dry Valleys. Flow is from the polar plateau on the right to the Ross Ice Shelf on the left. REMA is generated using the open source software developed by M.J. Noh and Ian Howat at the Ohio State University. The images are processed on the Blue Waters supercomputer located at the National Center for Supercomputing Applications at the University of Illinois at Urbana- Champaign The Polar Geospatial Center (PGC) is a research facility at the University of Minnesota and funded by NSF.

6 Leadership Computing, part of a Balanced Portfolio Highly specialized instruments Extreme-scale capabilities Leadership Class Systems Innovative Systems Support smallmedium scale computations, data analytics Emerging and specialized systems c Resources managed/operated by single institutions Serve local, regional (and sometimes national/international ) needs Campus Systems Distributed, Federated Systems Integrate distributed systems (e.g. multicampus, services) Support distributed workflows, exploit data localities 6

7 Transforming the Frontiers of Science & Society Cyberinfrastructure ecosystem to foster secure access, adaptive capacity, and dynamic workflows by research communities to transform computational- and dataintensive research across all of science and engineering 7

8 The NSF Big Ideas as research drivers Harnessing Data for 21 st Century Science and Engineering Work at the Human- Technology Frontier: Shaping the Future RESEARCH IDEAS Navigating the New Arctic Windows on the Universe: Multi-messenger Astrophysics Understanding the Rules of Life: Predicting Phenotype Quantum Leap: Leading the Next Quantum Revolution bold questions that will drive NSF's long-term research agenda -- questions that will ensure future generations continue to reap the benefits of fundamental S&E research. Mid-scale Research Infrastructure PROCESS IDEAS NSF 2026 Big Ideas => Big Cyberinfrastructure Growing Convergence Research at NSF NSF INCLUDES: Enhancing STEM through Diversity and Inclusion Challenges & Opportunities 8

9 NSF Research Infrastructure Investments Enable Bold Science Gravitational wave detection enabled by NSF investments in technology and people Sustained access to multiscale Advanced Computing resources New intensive simulations of relativity and magnetohydrodynamics. Massive, parallel event searches and validation (100,000 models). Advanced computing resources and services sponsored by NSF, other agencies, and institutions. Interoperable Networking, Data Transfer, & Workflow Systems Pegasus, HTCondor, Globus workflow and data transfer management NSF (DOE, International agencies) funded 100 Gbps upgrades enabled huge throughput gains. Software Infrastructure Computational science advances embodied in Community Software Infrastructure, for simulations, visualizations, workflows and data flows Open Science Grid NSF programs: Data Building Blocks (DIBBs), Software Infrastructure (SI 2 ), Network Infrastructure and Engineering (CC*NIE, 9 IRNC), and others. Complementary Investments by other federal agencies and international entities. 9

10 Evolving Science, CI Landscapes Evolving Science/Engineering Landscape Large scales, high-resolution, multi-scale, multiphysics simulations Emerging data-driven (ML-based) models Streaming data from observatories, instruments Complex, dynamic workflows Heightened emphasis on robust results (transparency, credibility, correctness, security,...) Evolving Technology Landscape Extreme scales / pervasive computing and data Diverse/ disruptive technologies increasing Role of software platforms in taming complexity High throughput/low-latency networks Increasing role of clouds, multiclouds, hybrid environments End-to-end Workflows Instrument, Observatories, Experimental Facilities New agility, reuse, collaborations needed in Cyberinfrastructure ecosystem and its components

11 IRIS-HEP: Institute for Research and Innovation in Software for High-Energy Physics [OAC/PHY] OAC : 21 researchers, 17 institutions, 5 years, $25M, Peter Elmer (Princeton) CMS ATLAS High-Luminosity Large Hadron Collider (HL-LHC) upgrade : order of magnitude increase in data analysis complexity order of magnitude increase in store and compute cycles solutions needed by : HL-LHC : 2025/2026 Convergence : physics, computer and data science, applied math, software engineering Coordination: Multi-agency (NSF, DOE) +International IRIS-HEP mission : Active center for software R&D Intellectual hub for community-wide software R&D Transform the operational services and computing model Note : Complements the NSF MREFC for HL-LHC upgrade 11

12 GW IceCube A GW Scalable Cyberinfrastructure for Multi-Messenger Astrophysics [OAC/PHY/AST] MMA Challenge : Detection, Source Identification, Observation, Simulation On the Clock: Time lost is Science Lost! Community building : CiMMA Workshop, UMD, May 2018 White Paper : MMA: HDR, arxiv: [astro-ph.im] Community Planning for Scalable CiMMA Convergence: astrophysics, computer science, mathematics, and software engineering Coordination: Multi-agency : NASA, DoE, +International Time Constraints: Solutions needed by: - LSST : Advanced (A) LIGO : A+ LIGO : 2022/ IceCube Gen2-Phase 1 : POSS, ZTF, NOAO, NANOGrav, Veritas, AMON, and many others 12

13 Planning for the Future CI Ecosystem Services Innovative HPC Leadership Computing Planning for the Future: OAC-Funded Computing Ecosystem Blue Waters/UIUC Leadership HPC Planning Phase 1: 2 Leadership to 3x Time-to-solution Class Phase 1 Improvement System Phase 2: > 20x LC Phase 2 System Stampede / UT Austin Stampede 2 / UT Austin Comet / UCSD Key Wrangler / UT Austin Large-scale computation Bridges / CMU & PSC Long-tail and high-throughput Jetstream / Indiana U Data Intensive XSEDE XSEDE 2 Coordinated User Services, Education, Outreach XD Metrics Service Cloud Services Open Science Grid Community-driven planning and actions

14 Towards a Leadership-Class Computing Facility - Phase 1 (NSF ) Solicitation calls for Phase 1 system that: Advances science and engineering at the frontiers - A high-capability system with at least two- to three-fold time-to-solution performance improvement over Blue Waters. - Supports the known portfolio of scientific applications and workflows requiring leadership-class computing capabilities, as well as for future frontier applications exploiting the confluence of simulation and data analysis. - Supports computational requirements of long-lived scientific facilities. Support innovative collaborations and coordination Leverages complementary investments in the national HPC ecosystem, such as, the large academic institutional investments as well as additional investments by NSF and other federal agencies. Extensive broadening participation activities through education and industry outreach, as well as other partnerships such as interagency and international collaborations are encouraged if possible. Plans for Phase 2 design that will lead to a leadership-class computing facility with ten fold performance improvement over the Phase 1 system. 14

15 NSF : Towards a Leadership-Class Computing Facility Phase 1 Resolution RESOLVED, that the National Science Board authorizes the Director at her discretion to make an award, OAC , to the Texas Advanced Computing Center (TACC) at the University of Texas at Austin for the acquisition of the system described in proposal Computation for the Endless Frontier, in an amount not to exceed $60,000,000 for a period of 60 months. Pending appropriate approval associated with NSF MREFC policies, an additional amount not to exceed $8 million may be made available to TACC in the form of supplemental funding to this award to advance the design of the Phase 2 leadership-class system. 15

16 FRONTERA SYSTEM --- PHASE 1 LEADERSHIP COMPUTING PROJECT Deploy a system in 2019 for the largest problems scientists and engineers currently face. Support and operate this system for 5 years. Plan a potential phase 2 system, with 10x the capabilities, for the future challenges scientists will face. 16

17 THE TEAM Operations: TACC, Ohio State University, Cornell, Texas A&M Science and Technology Drivers and Phase 2 Planning: Cal Tech, University of Chicago, Cornell, UC-Davis, Georgia Tech, Princeton, Stanford Vendors: DellEMC, Intel, Mellanox, DataDirect Networks, GRC, CoolIT, NVIDIA, Amazon, Microsoft, Google 17

18 FRONTERA SYSTEM --- HARDWARE Primary compute system: DellEMC and Intel PetaFlops Peak Performance Interconnect: Mellanox HDR and HDR-100 links. Fat Tree topology, 200Gb/s links between switches. Storage: DataDirect Networks 50+ PB disk, 3PB of Flash, 1.5TB/sec peak I/O rate. Single Precision Compute Subsystem: Nvidia Front end for data movers, workflow, API 18

19 FRONTERA SYSTEM --- ECOSYSTEM Interfaces to other Cyberinfrastructure Resources: Archive systems Public data repositories Data Transfer Software Public cloud providers (Microsoft, Amazon, Google) Options to publish data in the cloud, use innovative cloud services in scientific workflows, and access to new technologies each year as we plan phase 2. And coordination with the Scientific Ecosystem: Partnerships with large scale instruments, software development teams, XSEDE Education and Workforce activities 19

20 FRONTERA SYSTEM --- INFRASTRUCTURE Frontera will consume almost 6 Megawatts of Power at Peak Direct water cooling of primary compute racks (CoolIT/DellEMC) Oil immersion Cooling (GRC) Solar, Wind inputs. TACC Machine Room Chilled Water Plant 20

21 Conclusion Science and society are being transformed by compute and data an agile cyberinfrastructure ecosystem is essential Rapidly changing application requirements; resource and technology landscapes Our cyberinfrastructure ecosystem must efficiently evolve Forward-looking approach to cyberinfrastructure ecosystem, aimed at transforming science

22 Thanks Manish Parashar, OD, NSF/CISE/OAC Dan Stanzione, Assoc.VPR, ED/TACC, UT at Austin Bogdan Mihaila, PD, NSF/OAC/MPS