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

Teaching Parallel Programming Using Java

This paper presents an overview of the "Applied Parallel Computing" course taught to final year Software Engineering undergraduate students in Spring 2014 at NUST, Pakistan. The main objective of the course was to introduce practical parallel programming tools and techniques for shared and distributed memory concurrent systems. A unique aspect of the course was that Java was used as the principle programming language. The course was divided into three sections. The first section covered parallel programming techniques for shared memory systems that include multicore and Symmetric Multi-Processor (SMP) systems. In this section, Java threads was taught as a viable programming API for such systems. The second section was dedicated to parallel programming tools meant for distributed memory systems including clusters and network of computers. We used MPJ Express-a Java MPI library-for conducting programming assignments and lab work for this section. The third and the final section covered advanced topics including the MapReduce programming model using Hadoop and the General Purpose Computing on Graphics Processing Units (GPGPU).Comment: 8 Pages, 6 figures, MPJ Express, MPI Java, Teaching Parallel Programmin

Teaching programming with computational and informational thinking

Computers are the dominant technology of the early 21st century: pretty well all aspects of economic, social and personal life are now unthinkable without them. In turn, computer hardware is controlled by software, that is, codes written in programming languages. Programming, the construction of software, is thus a fundamental activity, in which millions of people are engaged worldwide, and the teaching of programming is long established in international secondary and higher education. Yet, going on 70 years after the first computers were built, there is no well-established pedagogy for teaching programming. There has certainly been no shortage of approaches. However, these have often been driven by fashion, an enthusiastic amateurism or a wish to follow best industrial practice, which, while appropriate for mature professionals, is poorly suited to novice programmers. Much of the difficulty lies in the very close relationship between problem solving and programming. Once a problem is well characterised it is relatively straightforward to realise a solution in software. However, teaching problem solving is, if anything, less well understood than teaching programming. Problem solving seems to be a creative, holistic, dialectical, multi-dimensional, iterative process. While there are well established techniques for analysing problems, arbitrary problems cannot be solved by rote, by mechanically applying techniques in some prescribed linear order. Furthermore, historically, approaches to teaching programming have failed to account for this complexity in problem solving, focusing strongly on programming itself and, if at all, only partially and superficially exploring problem solving. Recently, an integrated approach to problem solving and programming called Computational Thinking (CT) (Wing, 2006) has gained considerable currency. CT has the enormous advantage over prior approaches of strongly emphasising problem solving and of making explicit core techniques. Nonetheless, there is still a tendency to view CT as prescriptive rather than creative, engendering scholastic arguments about the nature and status of CT techniques. Programming at heart is concerned with processing information but many accounts of CT emphasise processing over information rather than seeing then as intimately related. In this paper, while acknowledging and building on the strengths of CT, I argue that understanding the form and structure of information should be primary in any pedagogy of programming

Developing High Performance Computing Resources for Teaching Cluster and Grid Computing courses

High-Performance Computing (HPC) and the ability to process large amounts of data are of paramount importance for UK business and economy as outlined by Rt Hon David Willetts MP at the HPC and Big Data conference in February 2014. However there is a shortage of skills and available training in HPC to prepare and expand the workforce for the HPC and Big Data research and development. Currently, HPC skills are acquired mainly by students and staff taking part in HPC-related research projects, MSc courses, and at the dedicated training centres such as Edinburgh University’s EPCC. There are few UK universities teaching the HPC, Clusters and Grid Computing courses at the undergraduate level. To address the issue of skills shortages in the HPC it is essential to provide teaching and training as part of both postgraduate and undergraduate courses. The design and development of such courses is challenging since the technologies and software in the fields of large scale distributed systems such as Cluster, Cloud and Grid computing are undergoing continuous change. The students completing the HPC courses should be proficient in these evolving technologies and equipped with practical and theoretical skills for future jobs in this fast developing area. In this paper we present our experience in developing the HPC, Cluster and Grid modules including a review of existing HPC courses offered at the UK universities. The topics covered in the modules are described, as well as the coursework projects based on practical laboratory work. We conclude with an evaluation based on our experience over the last ten years in developing and delivering the HPC modules on the undergraduate courses, with suggestions for future work

Curriculum Guidelines for Undergraduate Programs in Data Science

The Park City Math Institute (PCMI) 2016 Summer Undergraduate Faculty Program met for the purpose of composing guidelines for undergraduate programs in Data Science. The group consisted of 25 undergraduate faculty from a variety of institutions in the U.S., primarily from the disciplines of mathematics, statistics and computer science. These guidelines are meant to provide some structure for institutions planning for or revising a major in Data Science

Adapting the interior point method for the solution of linear programs on high performance computers

In this paper we describe a unified algorithmic framework for the interior point method (IPM) of solving Linear Programs (LPs) which allows us to adapt it over a range of high performance computer architectures. We set out the reasons as to why IPM makes better use of high performance computer architecture than the sparse simplex method. In the inner iteration of the IPM a search direction is computed using Newton or higher order methods. Computationally this involves solving a sparse symmetric positive definite (SSPD) system of equations. The choice of direct and indirect methods for the solution of this system and the design of data structures to take advantage of coarse grain parallel and massively parallel computer architectures are considered in detail. Finally, we present experimental results of solving NETLIB test problems on examples of these architectures and put forward arguments as to why integration of the system within sparse simplex is beneficial