Master of Science

thesisRecent advancements in High Performance Computing (HPC) infrastructure with tradi- tional computing systems augmented with accelerators like graphic processing units (GPUs) and coprocessors like Intel Xeon Phi have successfully enabled predictive simulations specifi- cally Computational Fluid Dynamics (CFD) with more accuracy and speed. One of the most significant challenges in high-performance computing is to provide a software framework that can scale efficiently and minimize rewriting code to support diverse hardware configurations. Algorithms and framework support have been developed to deal with complexities and provide abstractions for a task to be compatible with various hardware targets. Software is written in C++ and represented as a Directed Acyclic Graph (DAG) with nodes that implement actual mathematical calculations. This thesis will present an improved approach for scheduling and execution of computational tasks within a heterogeneous CPU-GPU com- puting system insulting application developers with the inherent complexity in parallelism. The details will be presented within a context to facilitate the solution of partial differential equations on large clusters using graph theory

Scientific Grand Challenges: Crosscutting Technologies for Computing at the Exascale - February 2-4, 2010, Washington, D.C.

The goal of the "Scientific Grand Challenges - Crosscutting Technologies for Computing at the Exascale" workshop in February 2010, jointly sponsored by the U.S. Department of Energy’s Office of Advanced Scientific Computing Research and the National Nuclear Security Administration, was to identify the elements of a research and development agenda that will address these challenges and create a comprehensive exascale computing environment. This exascale computing environment will enable the science applications identified in the eight previously held Scientific Grand Challenges Workshop Series

DAG-based software frameworks for PDEs

pre-printThe task-based approach to software and parallelism is well-known and has been proposed as a potential candidate, named the silver model, for exas-cale software. This approach is not yet widely used in the large-scale multi-core parallel computing of complex systems of partial differential equations. After surveying task-based approaches we investigate how well the Uintah software and an extension named Wasatch fit in the task-based paradigm and how well they perform on large scale parallel computers. The conclusion is that these approaches show great promise for petascale but that considerable algorithmic challenges remain

Automating embedded analysis capabilities and managing software complexity in multiphysics simulation part I: template-based generic programming

An approach for incorporating embedded simulation and analysis capabilities in complex simulation codes through template-based generic programming is presented. This approach relies on templating and operator overloading within the C++ language to transform a given calculation into one that can compute a variety of additional quantities that are necessary for many state-of-the-art simulation and analysis algorithms. An approach for incorporating these ideas into complex simulation codes through general graph-based assembly is also presented. These ideas have been implemented within a set of packages in the Trilinos framework and are demonstrated on a simple problem from chemical engineering

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

A survey of high level frameworks in block-structured adaptive mesh refinement packages

pre-printOver the last decade block-structured adaptive mesh refinement (SAMR) has found increasing use in large, publicly available codes and frameworks. SAMR frameworks have evolved along different paths. Some have stayed focused on specific domain areas, others have pursued a more general functionality, providing the building blocks for a larger variety of applications. In this survey paper we examine a representative set of SAMR packages and SAMR-based codes that have been in existence for half a decade or more, have a reasonably sized and active user base outside of their home institutions, and are publicly available. The set consists of a mix of SAMR packages and application codes that cover a broad range of scientific domains. We look at their high-level frameworks, their design trade-offs and their approach to dealing with the advent of radical changes in hardware architecture. The codes included in this survey are BoxLib, Cactus, Chombo, Enzo, FLASH, and Uintah

HydroShare – A Case Study of the Application of Modern Software Engineering to a Large Distributed Federally-Funded Scientific Software Development Project

HydroShare is an online collaborative system under development to support the open sharing of hydrologic data, analytical tools, and computer models. With HydroShare, scientists can easily discover, access, and analyze hydrologic data and thereby enhance the production and reproducibility of hydrologic scientific results. HydroShare also takes advantage of emerging social media functionality to enable users to enhance information about and collaboration around hydrologic data and models. HydroShare is being developed by an interdisciplinary collaborative team of domain scientists, university software developers, and professional software engineers from ten institutions located across the United States. While the combination of non–co-located, diverse stakeholders presents communication and management challenges, the interdisciplinary nature of the team is integral to the project’s goal of improving scientific software development and capabilities in academia. This chapter describes the challenges faced and lessons learned with the development of HydroShare, as well as the approach to software development that the HydroShare team adopted on the basis of the lessons learned. The chapter closes with recommendations for the application of modern software engineering techniques to large, collaborative, scientific software development projects, similar to the National Science Foundation (NSF)–funded HydroShare, in order to promote the successful application of the approach described herein by other teams for other projects