IRENE QUALTERSDIVISION DIRECTOR, NSF/ACI

SEPTEMBER, 2016

Update to CASCNSF Research

Cyberinfrastructure

Overview

Hors D’oeuvres – addressing national priorities NAS Study Response Looking ahead

Understanding the Brain

Food/Energy/Water

NSF 16-524: Innovations at the Nexus of Food, Energy and Waters systems

Award 1639529 will enable the first comprehensive empirical map of the U.S. Food, Energy, and Water System. This web-based interactive map will model the impacts of economic production, consumption, and agricultural trade; political, economic, and regulatory stresses and shocks; water system; environmental flows; carbon dioxide emissions; and land use. (Ruddell, Sabo, Gurney, Shutters, and Hanemann, Northern Arizona University)

EAGER Awards Support Cyberinfrastructure Explorations for Brain Research

DCL 16-076 Goals Accelerate and revolutionize the neuroscience discovery process through

innovations in cyberinfrastructure. Foster strong collaborations between cyber developers and neuroscience researchers. Build on existing cyberinfrastructure, fostering a national neuroscience infrastructure,

and complement other NSF Understanding the Brain (UtB) & BRAIN Initiative efforts.

Funded projects Six Awards, ~$1.5 Million over 2-years

• Co-funding from CISE /(IIS) and SBE Behavioral & Cognitive Sciences (BCS) divisions

Projects aim to advance the capability and performance of neuroscience analysis workflows in : brain imaging, cognitive neuroscience, cellular imaging, connectomics.

HPC Collaborations supported Aligned with both UtB and NSCI

PI: Randal BurnsComputer Science,

Johns Hopkins University

Co-PI: Joshua T. VogelsteinBiomedical Engineering, Johns Hopkins University

Co-PI: Michael I. MillerBiomedical Engineering, Johns Hopkins University

BrainLab CI prototypes a cloud-based experimental-management system for reproducible science. The system will provide workflows, visualization, and analysis, and will draw on the principle of continuous integration (CI) from agile software engineering to enable users to define community experiments that open data sets and analyses to contributions from the global neuroscience community. Interactions with git-like versioning will trigger computations and processing pipelines, as well as quality checks to ensure data quality and audit/reproduce/rebut analyses. The system will be tested via creation of community experiments to study batch effects in MRI and spike-sorting algorithms in electrophysiology, the results of which will be shared with the community.

BrainLab CI (1649880) : Collaborative, Community Experiments with Data-Quality Controls through Continuous Integration

2016 ACI MRI Award Portfolio continues to foster science advances using CI as an innovative instrument

PI Institution Title Amount

Megan Olsen Loyola UniversityMRI: Acquisition of a Computing Cluster to Enable Transformative Research across Disciplines $280K

Sen Chiao San Jose State

MRI: Acquisition of Hybrid CPU/GPU High Performance Computing and Storage for STEM Research and Education at San Jose State University $900K

Douglas Jennewein U of South Dakota

MRI: Acquisition of the Lawrence Supercomputer to Advance Multidisciplinary Research in South Dakota $504K

Yuexing Li PA St U University Park MRI: Acquisition of High Performance Hybrid Computing Cluster to Advance Cyber-enabled Science and Education at Penn State $920K

Hakizumwami Runesha University of Chicago

MRI: Acquisition of a Data Lifecycle Instrument (DaLI) for Management and Sharing of Data from Instruments and Observations $725K

Gopinath Subramanian U of Southern Mississippi

MRI: Acquisition of a shared high performance computational (HPC) cluster for research, training and institutional use $622K

Gregory Peterson U of Tennessee Knoxville

MRI: Development of iSNARLD (Instrument for Situational Network Awareness for Real-time and Long-term Data) $822K

GQ Zhang U of KentuckyMRI: Acquisition of the Kentucky Research Informatics Cloud (KyRIC) $2.24M

EPSCoR Hispanic Serving Institution (HSI) Primarily Undergraduate Institution

H. Birali Runesha, University of Chicago [Award #ACI- 1626552]

MRI: Acquisition of a Data Lifecycle Instrument (DaLI) for Management and Sharing of Data from Instruments and Observations

Broader Impacts: • DaLI creates a scalable, seamless, and replicable

infrastructure for data management and sharing • DaLI provides access to software tools for data lifecycle

management and integration with campus and national cyberinfrastructures

• DaLI supports outreach programs

The Data Lifecycle Instrument (DaLI) enables researchers to acquire, transfer, process, store, manage and share, in a unified workflow including:• Telescopes and Astronomical Arrays • Ecological Field Stations and Sensors• Massively Parallel Sequencers• Microscopes• Advanced Photon Source• High Speed/High Definition Video Cameras• Multidisciplinary Neuroscience Experiments

DaLI features four pools of scalable resources: a high-performance compute resource for pre- and post-processing of data, a high performance storage pool, a low cost storage pool, and a tape backup pool.

South PoleTelescope

X Ray Reconstruction

of Moving Morphology Instrument

XENON1TDark Matter

Detector

LightsheetMicroscope

DaLIData

Acquisition

Data Pre- & Post-Processing

DataSharing

Data transport / storage

BroaderCommunity

ExternalCollaborators

XDMGlobus

MyTardisEtc. National

Cyberinfrastructures

XSEDECERN,

ANLetc.

Field Stations,Research Labs

Overview

Hors D’oeuvres NAS Study response Looking Ahead

Final report Co-chairs: W. Gropp/UIUC R. Harrison/Stony Brook

Community input critical to NSF CI planning

Future Directions of NSF Advanced Computational Infrastructure to Support US Science in 2017 – 2020 National Academy of Sciences (NAS) Final Report (2016) http://www.nap.edu/catalog/21886/future-directions-for-nsf-advanced-

computing-infrastructure-to-support-us-science-and-engineering-in-2017-2020

National Strategic Computing Initiative • Community Workshops, RFIs, Reports, Plan, Interagency coordination• http://nsf.gov/cise/nsci/

NSF Advisory Committee on Cyberinfrastructure (ACCI) Co-chairs: Thom Dunning, Victoria Stodden Working Groups: LWD, Data, Software, Research CI Strategy http://www.nsf.gov/cise/aci/advisory.jsp

Interim report Co-chairs: W. Gropp/UIUC R. Harrison/Stony Brook

Accelerating Science into the Future

Summary: Future Directions for NSF Advanced Computing Infrastructure to Support U.S. Science and Engineering in 2017-2020

NAS Final Report is Thoughtful and Forward-looking

Research demand for computational CI is growing and diverse: this trend will continue.

New investments approaches should be pursued. Additional “Community” Communication and Engagement

is needed. Helpful: Represents a range of views in a coherent

manner. Comprehensive:

• 4 Goals; 7 Clusters; 20 specific recommendations!

Actions: Positioning for Continued US Leadership in Science & Engineering (2/6)• Deepen engagement with ACCI, agencies, across NSF • Increase transparency in communicating scientific and

engineering drivers• Align NSCI investments to scientific & engineering frontiers• Employ a holistic approach to CI investment (e.g. data-

capable)• Evaluate campus and federal cloud investments

strategically• Recognize NSF leadership role as well as investment role

Actions: Ensure that resources meet community needs (2/6)

Adopt/adapt “road-mapping” to increase visibility by researchers and CI providers into future investment

Engage ACCI to deepen and inform future strategy and plans

Increase transparency and communication of shared computing investments/projects

Consider new approaches to anticipating and efficiently managing scarcity

Actions: Aid research communities in keeping up with the revolution in computing (2/4) Examine and explore existing and new models for

provisioning “expertise”. (e.g. XSEDE – ECSS, XSEDE-Campus Champions, OSG, ACI-REF)

Consider how various models might optimally interact. Assess Software and Data programs as CIF21 Initiative

sunsets. Align NSCI Software and LWD investments with this goal

Actions: Sustain the infrastructure for advanced computing (1/4)

“Renewal” successfully demonstrated both for “recapitalization” of equipment as well sustained investment in human aspects of CI. NSF and NSB discussions concerning CI and MREFC are occurring.

Possibly engage ACCI in analyzing alternative approaches.

Overview Hors D’oeuvres NAS Study response Looking Ahead

HIV Capsid

LIGO Detection iPlant/CyVerse

Array of Things Urban Research

NSF big ideas for future investment

Research Ideas

Process Ideas

• Harnessing Data for 21st Century Science and Engineering

• Shaping the Human – Technology Frontier

• Understanding the Rules of Life: Predicting Phenotype

• The Quantum Leap: Leading the Next Quantum Revolution

• Navigating the New Arctic

• Windows on the Universe: The Era of Multi-messenger Astrophysics

• Growing Convergent Research at NSF

• Mid-scale Research Infrastructure

• NSF INCLUDES

• NSF 2050

https://www.nsf.gov/about/congress/reports/nsf_big_ideas.pdf

NSF embraces an expansive view of CI driven by research priorities and the scientific process

OBSERVE

HYPOTHESIZE

EXPERIMENTANALYZE

THEORIZE

SCIENTIFICDISCOVERY & INNOVATION

Data

Software

People, organizations, & communities

Scientific Instruments

Computational Resources

Networking & Cybersecurity

CYBERINFRASTRUCTUREECOSYSTEM

7

Context for NSF support of Research Cyberinfrastructure

Research frontiers and communities are vast, dynamic, and multidisciplinary

• Interoperability critical• Deep community engagement essential • Dynamic & diverse technologies required • Fiduciary responsibilities for efficiency and

sustainability

Research (Cyber)infrastructure funders are equally diverse, dynamic and collaborative

• Universities• Federal, state and local agencies• International funders• Private and public entities, profit and non-profit• …….and NSF

Science Portals

Research Facilities…

Applications,Frameworks

campus, national

resources

NSF-supported resouces

international

National/International Research and Education Networks, Commercial Networks

private, commercial

clouds

federated storage

AuthenticationOSGHPC access, community

Open system software

Vision for National Research Cyberinfrastructure

A national research CI architecture

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20182013 2014 2015 2016 2017 2019 2020

Stampede/UT Austin

Blue Waters/UIUC

Comet/UCSD

Wrangler/UT Austin

Bridges/CMU/PSC

Jetstream/Indiana U.

Yellowstone/NCAR-Wyoming

NSF-supported computational resources complement campus investments and support large scale computing for science and engineering frontiers

Stampede2/UT Austin

Cheyenne/NCAR

Planning… Future Leadership-class resources

Legend: Large-scale computationLong-tail and high-throughputData IntensiveCloud

Science Portals

Research Facilities…

Applications,Frameworks

campus, national

resources

NSF-supported resouces

international

National/International Research and Education Networks, Commercial Networks

private, commercial

clouds

federated storage

AuthenticationOSGHPC access, community

Open system software

Vision for National Research Cyberinfrastructure

A national research CI architecture

Reso

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20182013 2014 2015 2016 2017 2019 2020

Roadmap for NSF Computing EnvironmentVirtual Organizations Connecting people, services and resources

XSEDE XSEDE 2

ACI-REF

Open Science Grid

Workforce

Broad Participation

Uniform, secure access to resources

Expertise

Science Hubs &Portals

Research Facilities…

Applications,Frameworks

campus, national

resources

NSF-supported resouces

international

National/International Research and Education Networks, Commercial Networks

private, commercial

clouds

federated storage

AuthenticationOSGHPC access, community

Open system software

Vision for National Research Cyberinfrastructure

A national research CI architecture

Reso

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20182013 2014 2015 2016 2017 2019 2020

Discipline-specific Science Portals, Application Frameworks, Applications

Gateway Institute

iPlant/CyVerseNCN Cyber Platform

Molecular Science Institute

DESIGNSAFE-CI

Looking forward

Data Infrastructure Building Blocks (DIBBs)

Software Infrastructure for Sustained Innovation (SI2)

Accelerating and sustaining software as CI

Award 1541369 :Pacific Research Platform/UCSD/PI Smarr

Exploring the cutting edge of next-generation research CI

Data-centric CI capabilities to accelerate interdisciplinary research Award 1547580 : Molecular Science Software

Institute/ Virginia Tech and partners/PI Crawford

Science-driven, high-capacity, multi-campus data sharing

MolSSI: advanced simulations of ion channels in all atom detail on millisecond timescales

Credit: Matthew Harrigan and Vijay S. Pande, Stanford University

campus, national resources NSF-supported CI

ecosysteminternational

… … … … …National/International Research and Education Network

private, commercial cloud

Discipline-specific Science APIs, Portals, GatewaysScience Drivers

Existing CI services

New Data Services: Access, Discovery, Deep Analytics, Semantics

UtB,NBO

INFEWS S&CC Facilities,MREFC

Enabling and accelerating science drivers, including NSF initiatives & facilities

A vision for research cyberinfrastructureArchitecting a national research infrastructure

Gove

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ce, p

olic

y, su

stai

nabi

lity

Cyber Scientiststo explore new CI

capabilities

Computational and Data Scientists

to expand frontiers using new methods,

algorithms and capabilities

Expert Staffto develop and sustain

new capabilities

ACI

ACI LWD Support: Training and Robust Career Paths

A vision for research infrastructureReusable and agile scientific software with consistent user

entrance into an evolving research infrastructureCYBERINFRASTRUCTURE

ECOSYSTEM

Community portals and software

Software

Data

National and local computing, data

resources

Large facilities, instruments

Secure, Collaboration networks

Community input critical to NSF CI planning

Future Directions of NSF Advanced Computational Infrastructure to Support US Science in 2017 – 2022 National Academy of Sciences (NAS) Final Report (2016) http://www.nap.edu/catalog/21886/future-directions-for-nsf-advanced-

computing-infrastructure-to-support-us-science-and-engineering-in-2017-2020

National Strategic Computing Initiative • Community Workshops, RFIs, Reports, Plan, Interagency coordination• http://nsf.gov/cise/nsci/

NSF Advisory Committee on Cyberinfrastructure (ACCI) Co-chairs: Thom Dunning, Victoria Stodden Working Groups: LWD, Data, Software, Research CI Strategy http://www.nsf.gov/cise/aci/advisory.jsp

Final report Co-chairs: W. Gropp/UIUC R. Harrison/Stony Brook

Accelerating Science into the Future

Division of Advanced

Cyberinfrastructure (ACI)

Data

High Performance Computing

Networking/ Cybersecurity

Software

ACI Division Staff

Science AdvisorCross-cutting CI

Learning/Workforce

Development

Division Director: Irene QualtersDivision Assistant Director: A. Friedlander

Public Access: P. KnezekCooperative Agreements: Alejandro Suarez

R. ChadduckA. Walton

R. ChadduckR. EigenmannE. Walker

A. NikolichK. Thompson

P. Knezek R.RamnathV. Chaudhary

W. Miller

S. Prasad

Thanks!

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