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

Resilience in Numerical Methods: A Position on Fault Models and Methodologies

Future extreme-scale computer systems may expose silent data corruption (SDC) to applications, in order to save energy or increase performance. However, resilience research struggles to come up with useful abstract programming models for reasoning about SDC. Existing work randomly flips bits in running applications, but this only shows average-case behavior for a low-level, artificial hardware model. Algorithm developers need to understand worst-case behavior with the higher-level data types they actually use, in order to make their algorithms more resilient. Also, we know so little about how SDC may manifest in future hardware, that it seems premature to draw conclusions about the average case. We argue instead that numerical algorithms can benefit from a numerical unreliability fault model, where faults manifest as unbounded perturbations to floating-point data. Algorithms can use inexpensive "sanity" checks that bound or exclude error in the results of computations. Given a selective reliability programming model that requires reliability only when and where needed, such checks can make algorithms reliable despite unbounded faults. Sanity checks, and in general a healthy skepticism about the correctness of subroutines, are wise even if hardware is perfectly reliable.Comment: Position Pape

Simplifying the Development, Use and Sustainability of HPC Software

Developing software to undertake complex, compute-intensive scientific processes requires a challenging combination of both specialist domain knowledge and software development skills to convert this knowledge into efficient code. As computational platforms become increasingly heterogeneous and newer types of platform such as Infrastructure-as-a-Service (IaaS) cloud computing become more widely accepted for HPC computations, scientists require more support from computer scientists and resource providers to develop efficient code and make optimal use of the resources available to them. As part of the libhpc stage 1 and 2 projects we are developing a framework to provide a richer means of job specification and efficient execution of complex scientific software on heterogeneous infrastructure. The use of such frameworks has implications for the sustainability of scientific software. In this paper we set out our developing understanding of these challenges based on work carried out in the libhpc project.Comment: 4 page position paper, submission to WSSSPE13 worksho

Community-Based Production of Open Source Software: What Do We Know About the Developers Who Participate?

This paper seeks to close an empirical gap regarding the motivations, personal attributes and behavioral patterns among free/libre and open source (FLOSS) developers, especially those involved in community-based production, and its findings on the existing literature and the future directions for research. Respondents to an extensive web-survey’s (FLOSS-US 2003) questions about their reasons for work on FLOSS are classified according to their distinct “motivational profiles” by hierarchical cluster analysis. Over half of them also are matched to projects of known membership sizes, revealing that although some members from each of the clusters are present in the small, medium and large ranges of the distribution of project sizes, the mixing fractions for the large and the very small project ranges are statistically different. Among developers who changed projects, there is a discernable flow from the bottom toward the very small towards to large projects, some of which is motivated by individuals seeking to improve their programming skills. It is found that the profile of early motivation, along with other individual attributes, significantly affects individual developers’ selections of projects from different regions of the size range.Open source software, FLOSS project, community-based peer production, population heterogeneity, micro-motives, motivational profiles, web-cast surveys, hierarchical cluster analysis