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ASCR WORKSHOP Priority Research Directions …tpeterka/talks/2019/peterka-works19-talk.pdfStacks. In...
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Mathematics and Computer Science Division
WORKS SC’19 Workshop11/17/19
Priority Research Directions for In Situ Data Management
Enabling Scientific Discovery from Diverse Data Sources
Report of the U.S. DOE ASCR Workshop on In Situ Data Management
“The future has a way of arriving unannounced.”
– George Will
4
ASCR WORKSHOP ON IN SITU DATA MANAGEMENTEnabling Scientific Discovery from Diverse Data Sources
January 28–29, 2019
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Introduction
2
“The secret of getting ahead is getting started.”– Mark Twain
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Definition of In Situ Data Management (ISDM)
The practices, capabilities, and procedures to control the organization of data and enable the coordination and
communication among heterogeneous tasks, executing simultaneously in an HPC system, cooperating toward a
common objective.
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Definition of In Situ Data Management (ISDM)
The practices, capabilities, and procedures to control the organization of data and enable the coordination and
communication among heterogeneous tasks, executingsimultaneously in an HPC system, cooperating toward a
common objective.
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In Situ Data Management and Workflows
In Situ WorkflowsApplications of ISDM
Workflow Management Systems (WMS)Software frameworks for workflows
In Situ Data Management (ISDM)Fundamental capabilities (building blocks) of in situ processing
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Services
Applications
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Why In Situ?
• ISDM can make critical contributions to managing and reducing large data volumes from computations and experiments.
Successful ISDM can minimize data movement, save storage space, and boost resource efficiency—often while simultaneously increasing scientific precision.
• The in situ methodology enables scientific discovery from a broad range of data sources, over a wide scale of computing platforms.
Successful ISDM will benefit real-time decision making, design optimization, and data-driven scientific discovery.
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Overview
7
I/OStaging
ScientificVisualization
I/OBottlenecks
Complexity of Data Analysis
Techniques
Range of Analysis Tools
Diversity of Science
Applications
Hardware Heterogeneity
New Science Opportunities
New Challenges
+ISDM Research
SmartSimulations
EnsembleAnalysis, UQ
ML / AI
SurrogateModels
Temporal Analysis
Human Interaction
Software Complexity
TimePast Uses Current Research Drivers Future Opportunities and Challenges
ApplicationDrivers
ArchitectureDrivers
Traditional Uses
Multiple Software Stacks
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In Situ Yesterday
8
[Zajac, 1964]
Simulation Visualization
Simulation Visualization
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In Situ Yesterday
9
[Parker et al., 1995]
Simulation Visualization
Simulation Visualization
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In Situ Today
BES workflow of dynamic ensemble of simulations and in situ detection of stochastic events
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[Yildiz et al., 2019]
All data
In situpart of theworkflow
Visualization
Simulation
Featuredetection
Generateconfiguration
Subset of data
All data
Visualization
Simulation
Featuredetection
Generateconfiguration
Subset of data
All data
Visualization
Simulation
Featuredetection
Generateconfiguration
Subset of data
Start
Stop Success?Yes No
...
...
...
...
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In Situ Tomorrow
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[Schulz et al.]
https://www.dunescience.org/
https://www.nersc.gov/
https://www.alcf.anl.gov/
Neutrino event generation and parameter optimization for DUNE (2026).
[Norman et al.]
Sanford
FermiLab
In situ detection /processing
In situ detection /processing
Filtered /compresseddata
Filtered /compresseddata
ALCF
NERSC
Surrogate model for simulated events
Feldman-Cousins correction of simulated and measured events
Simulation
DatasetAggregation
GenerateConfiguration
Approximation
UncertaintyController
Success?
Yes
No
...
...
Validator
Approximation Approximation
ErrorOptimizer
ErrorOptimizer
ErrorOptimizer
Certain?No
Yes
UpdateParameterRange
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Related
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Priority Research Directions
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“Oh the things you can find, if you don’t stay behind!”– Dr. Seuss
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Priority Research Directions
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Pervasive, controllable, composable, and transparentISDM, co-designed with the software stack and with fundamentally new algorithms.
Transparent
Composable
Pervasive
Co-designed
Controllable
In SituAlgorithms
ISDM
Apply ISDM and in situ workflows at a variety of platforms and scales.
Coordinate ISDM development with underlying system software.
Redesign analysis algorithms for the in situ paradigm.
Understand the design space of autonomous decision-making and
control of in situ workflows.
Develop interoperable ISDM
components for agile and
sustainable programming.
Increase confidence in reproducible science,
repeatable performance, and feature discovery
through provenance.
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What abstractions, assumptions, and dependencies on system services are needed by ISDM? What information must be exchanged between
the ISDM tools and the rest of the computing software stack to maximize performance and efficiency?
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Co-designed ISDM
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Coordinate the development of ISDM with the underlying system software so that it is part of the software stack.
Understanding the interlayer dependencies so that ISDM becomes part of the software stack can facilitate connections between software layers, communicate semantic meaning, and realize efficient performance in high-performance computing and other software stacks.
Streaming
Hardware/SoftwareArchitectures
Workflow Integration
Syst
emU
nder
stan
dingMulti-Tier
DataModels
Applications
Prog. & Execution Models
Computing Systems SW
Pro
duct
ivity
Prov
enan
ce
and
Rep
rodu
cibi
lity
Analysis Algorithms
ISDMSSIO
Met
adat
a, N
ames
pace
s, Pr
oven
ance
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How should in situ algorithms be designed to make the most of the available resources? What new classes of data transformations can
profit from in situ data access in the presence of constraints imposed by other tasks?
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In Situ Algorithms
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Redesign data analysis algorithms for the in situ paradigm.
The in situ environment for data processing and analysis differs substantially from the post hoc environment, requiring fundamentally new algorithms and approaches. Progress will benefit from multidisciplinary approaches that holistically consider the opportunities, constraints, and user needs of in situ analysis.
In situ topological feature detection in turbulent combustion simulations used to segment and track localized intermittent ignition and extinction features. (images courtesy of J.H. Chen).
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What metrics best describe the ISDM design space? How can that space be defined, codified, and evaluated to support design decision-
making and control?
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Controllable ISDM
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Understand the design space of autonomous decision-making and control of in situ workflows.
Understanding the space of ISDM parameters is crucial to making intelligent design decisions, both by humans and autonomously. The capability to optimize a constrained ISDM design space will enable predictable performance and scientific validity. Design metrics will promote knowledge sharing across communities.
Model of how information flows for experimental computing, illustrating how real-time data analysis is required to guide the detector system, readout system, and data handling (image courtesy of Amber Boehnlein).
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Can the composition of ISDM software components maximize programmer productivity and usability? What design decisions of ISDM software components promote their interoperability in order to ensure
the long-term utility of ISDM software for the science community?
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Composable ISDM
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Develop interoperable ISDM components and capabilities for an agile and sustainable programming paradigm.
The flexible composition of interoperable ISDM software components will enable developers and end users to choose from an array of widely available tools, thereby increasing productivity, portability, and usability, and will ultimately result in agile and reusable software. Workflow
system stackISDM
componentsNew
comapositions
Smart simulation
Ensemble data fusion
EOD analytics
Smart simulation
Ensemble data fusion
EOD analytics
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23
How can provenance and metadata support data discoverability, reuse, and reproducibility of results? How can these artifacts be captured automatically and analyzed in situ, at the scale of DOE science?
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Transparent ISDM
24
Increase confidence in reproducible science, deliver repeatable performance, and discover new data features through the provenance of ISDM.
In situ provenance and metadata are crucial to understanding scientific results, assessing correctness, and connecting underlying models and algorithms with workflow execution. The ability to capture and query provenance and metadata at scale and in situ will enable many diverse science needs. Performance provenance for NWChem computational
chemistry simulation (image courtesy of HuubVan Dam, Wei Xu, Cong Xie, and Wonyong Jeong).
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How can ISDM methodologies help meet the needs for real-time, high-velocity data applications at the edge and other non-high-performance computing platforms? How can ISDM enable science at experimental
and observational facilities?
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Pervasive ISDM
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Apply ISDM methodologies and in situ workflows at a variety of platforms and scales.
A changing landscape of use cases is driving new applications of ISDM. The ability to execute the same ISDM tasks and workflows across a spectrum of computational platforms, spanning high-performance supercomputers to experimental detectors and even embedded devices, will reduce human effort and improve portability by applying consistent computing methods.
Experimental apparatus at Argonne Advanced Photon Source Sector 7. Diffraction images can be reconstructed while experiments are ongoing.
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Process
27
“Plans are of little importance, but planning is essential.”– Winston Churchill
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Before the Workshop
282018JanuaryDec.Nov.
Draft agenda
Draft pre-workshop document
Finalize agenda, pre-workshop document, plenary speakers, invited participants, workshop working documents, contingency plans
2019
Workshop
Oct.Sept.Aug.Jul.Jun.
Begin discussions
Select organizing committee (OC)
Begin regular biweekly calls, define topics
Refine scope, brainstorm invitees
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After the Workshop
292019February April
OC writing brochure
PRDs published in brochure
OC writing final report
Final report published
Journal article submitted
ASCAC
WORKS keynote
September November
Workshop
June
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At the Workshop
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From Workshop Topics to PRDs
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Topic Subtopic↓ PRD→ Pervasive Codesigned Algorithms Controllable Composable Transparent
Data Models Multimodal Science X X X X
Expressing Intent X X X X X
Computational Platforms System Software X X
Hardware Co-design X
Analysis Algorithms Reduced Representation X X
Decision Making X X X
New Outputs X X X X
Provenance / Reproducibility Capture X X X
Processing X X
Reproducible Science X X
Programming / Execution Models Elasticity X X
Optimizing Execution X X X
Composability X X X X
Streaming X X X
Software Architecture Use Cases X X
Usability X
Interoperability X
Confidence X
Science Facilities X X
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Data Capture
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State of the art
Potential Scientific Impact
Please answer the following questions:• Who else is doing this?• What are the technology and research gaps?
Please answer the following questions:• What new scientific capabilities will follow?• What new methods and techniques will be
developed?
New Research Direction
Please answer the following questions:• What will you do to address the challenge?• What research questions will you ask / answer?• What are the potential risks?• What would success look like?• What assumptions about users, hardware, or
other parts of the software stack motivate this as a priority / are required for success?
Key Challenges and Opportunities
Please describe the underlying science challenges and opportunities that motivate this PRD
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Data Capture
34
State of the art
Potential Scientific Impact
Please answer the following questions:• Who else is doing this?• What are the technology and research gaps?
Please answer the following questions:• What new scientific capabilities will follow?• What new methods and techniques will be
developed?
New Research Direction
Please answer the following questions:• What will you do to address the challenge?• What research questions will you ask / answer?• What are the potential risks?• What would success look like?• What assumptions about users, hardware, or
other parts of the software stack motivate this as a priority / are required for success?
Key Challenges and Opportunities
Please describe the underlying science challenges and opportunities that motivate this PRD
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Assumptions and Dependencies Matter
35
• Track the consequence of assumptions back to priorities if/when assumptions change.
• Follow relationships between parts of the research portfolio.• Promotes a software stack view of the portfolio. • Components of the portfolio can work together to achieve capabilities.
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Breakout session
1A
Breakout session
2A
Breakout session
3B
CandidatePRD1A-1CandidatePRD1A-1Research
Area 1A-1
CandidatePRD1A-1CandidatePRD1A-1Research
Area 2A-1
CandidatePRD1A-1CandidatePRD1A-1Research
Area 3B-1
…
Day 1:Parallel Breakout
Sessions
Evening 1-Morning 2 :Draft PRD Synthesis
Organizing Committee
ISDM Workshop
Report
Day 2:PRD Report-Back and Discussion
Drafting PRDs
36
Draft PRD 1
Draft PRD 2
Draft PRD 3
Draft PRD 4
Draft PRD 5
Draft PRD 6
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Take-Aways
37
Decouple discussion topics and PRDs.
• Discussion topics are textbook chapters, college courses• PRDs are desired capabilities• They don’t map 1:1• You know the discussion topics in advance• PRDs come out of the workshop
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Take-Aways
38
Draft PRDs at the workshop.
• Review with participants and get their feedback• Rest of the report writing follows
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Thank You
39
Workshop ParticipantsJim Ahrens, Ann Almgren, Katie Antypas, Edmun Begoli, Amber Boehnlein, Ron Brightwell, Jacqueline Chen, Hank Childs,
Warren Davis, Marc Day, Jai Dayal, Ewa Deelman, Lei Ding, Nicola Ferrier, Fernanda Foertter, Berk Geveci, KatrinHeitmann, Bruce Hendrickson, Jay Hnilo, Adolphy Hoisie, Dan Jacobson, Shantenu Jha, Ming Jiang, Kirk Jordan, Scott
Klasky, Kerstin Kleese van Dam, Eric Lancon, Earl Lawrence, Steve Legensky, Jay Lofstead, Andrew Lumsdaine, Kwan-Liu Ma, Pat McCormick, Ken Moreland, Dmitriy Morozov, H. Sarp Oral, Manish Parashar, Valerio Pascucci, Amedeo Perazzo, Beth Plale, Thomas Proffen, Mike Ringenburg, Silvio Rizzi, Rob Ross, Tim Scheibe, David Schissel, Malachi Schram, Katie Schuman, Nicholas Schwarz, Han-Wei Shen, Eric Stephan, Victoria Stodden, Michela Taufer, Justin Wozniak, John Wu, and
HongfengYu.
Organizing CommitteeDebbie Bard, Janine Bennett, Wes Bethel, Ron Oldfield, Line Pouchard, Christine Sweeney, and Matthew Wolf
Program ManagerLaura Biven
![Page 40: ASCR WORKSHOP Priority Research Directions …tpeterka/talks/2019/peterka-works19-talk.pdfStacks. In Situ Yesterday 8 [Zajac, 1964] Simulation Visualization Simulation Visualization.](https://reader034.fdocuments.us/reader034/viewer/2022042305/5ed0f2ee2a742537f26e9f82/html5/thumbnails/40.jpg)
Mathematics and Computer Science DivisionWORKS SC’19 Workshop11/17/19
Resources
Brochure (4 pages)Full report (100 pages)
DOI: 10.2172/1493245
https://science.osti.gov/ascr/Community-Resources/Program-Documents
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ASCR WORKSHOP ON IN SITU DATA MANAGEMENTEnabling Scientific Discovery from Diverse Data Sources
January 28–29, 2019