Research Projects

 


WRENCH: Workflow Management System Simulation Workbench
http://wrench-project.org

Capitalizing on recent advances in distributed application and platform simulation technology, WRENCH makes it possible to (1) quickly prototype workflow, WMS implementations, and decision-making algorithms; and (2) evaluate/compare alternative options scalably and accurately for arbitrary, and often hypothetical, experimental scenarios.  This project will define a generic and foundational software architecture, that is informed by current state-of-the-art WMS designs and planned future designs.  The implementation of the components in this architecture when taken together form a generic “scientific instrument” that can be used by workflow users, developers, and researchers.  This scientific instrument will be instantiated for several real-world WMSs and used for a range of real-world workflow applications.

Funding Agency: NSF
Role: co-PI

 

In Situ Data Analytics for Next Generation Molecular Dynamics Workflows
http://analytics4md.org

Molecular dynamics simulations studying the classical time evolution of a molecular system at atomic resolution are widely recognized in the fields of chemistry, material sciences, molecular biology and drug design; these simulations are one of the most common simulations on supercomputers. Next-generation supercomputers will have dramatically higher performance than do current systems, generating more data that needs to be analyzed (i.e., in terms of number and length of molecular dynamics trajectories). The coordination of data generation and analysis cannot rely on manual, centralized approaches as it does now. This interdisciplinary project integrates research from various areas across programs such as computer science, structural molecular biosciences, and high performance computing to transform the centralized nature of the molecular dynamics analysis into a distributed approach that is predominantly performed in situ. Specifically, this effort combines machine learning and data analytics approaches, workflow management methods, and high performance computing techniques to analyze molecular dynamics data as it is generated, save to disk only what is really needed for future analysis, and annotate molecular dynamics trajectories to drive the next steps in increasingly complex simulations’ workflows.

Funding Agency: NSF
Role: co-PI

 


Pegasus Workflow Management System
http://pegasus.isi.edu

The Pegasus project encompasses a set of technologies that help workflow-based applications execute in a number of different environments including desktops, campus clusters, grids, and now clouds. Scientific workflows allow users to easily express multi-step computations, for example retrieve data from a database, reformat the data, and run an analysis. Once an application is formalized as a workflow the Pegasus Workflow Management Service can map it onto available compute resources and execute the steps in appropriate order. Pegasus can easily handle workflows with several million computational tasks.

Funding Agency: NSF
Role: Senior Personnel

 


RACE:
Repository and Workflows for Accelerating Circuit Realization
http://race.crc.nd.edu/

RACE will enable researchers and design experts to expand the state-of-the art in ASIC design through novel cyberinfrastructure and workflow tools that accelerate every phase of discovery, creation, adoption, and use by linking and computing around a repository of user-generated data, including new tools, new IP blocks/libraries, new design flows, training modules, and experience-base documenting best practices to adopt (and pitfalls to avoid).

Funding Agency: DARPA
Role: Senior Personnel

 


Panorama: Predictive Modeling and Diagnostic Monitoring of Extreme Science Workflows
https://sites.google.com/site/panoramaofworkflows

The PANORAMA project aims to further the understanding of the behavior of scientific workflows as they are executing in heterogeneous environments. The project integrates extreme-scale systems testbed experimentation, structured analytical modeling and parallel systems simulation into a comprehensive workflow framework called Pegasus for under- standing and improving the overall performance of complex scientific workflows on today’s and future- generation architectures.

Funding Agency: DOE
Role: Senior Personnel

 


Boutiques: A cross-platform application repository for science gateways
http://boutiques.github.io

Boutiques is an application repository that allows automatic import and exchange of applications in science gateways. Compared to previous initiatives, our repository relies on Linux containers to solve the problem of application installation in a lightweight manner. In addition, it adopts a flexible application description format which is versatile enough to be used in various science gateways.