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

Heterogeneous hierarchical workflow composition

Workflow systems promise scientists an automated end-to-end path from hypothesis to discovery. However, expecting any single workflow system to deliver such a wide range of capabilities is impractical. A more practical solution is to compose the end-to-end workflow from more than one system. With this goal in mind, the integration of task-based and in situ workflows is explored, where the result is a hierarchical heterogeneous workflow composed of subworkflows, with different levels of the hierarchy using different programming, execution, and data models. Materials science use cases demonstrate the advantages of such heterogeneous hierarchical workflow composition.This work is a collaboration between Argonne National Laboratory and the Barcelona Supercomputing Center within the Joint Laboratory for Extreme-Scale Computing. This research is supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, under contract number DE-AC02- 06CH11357, program manager Laura Biven, and by the Spanish Government (SEV2015-0493), by the Spanish Ministry of Science and Innovation (contract TIN2015-65316-P), by Generalitat de Catalunya (contract 2014-SGR-1051).Peer ReviewedPostprint (author's final draft

Peachy Parallel Assignments (EduHPC 2018)

Peachy Parallel Assignments are a resource for instructors teaching parallel and distributed programming. These are high-quality assignments, previously tested in class, that are readily adoptable. This collection of assignments includes implementing a subset of OpenMP using pthreads, creating an animated fractal, image processing using histogram equalization, simulating a storm of high-energy particles, and solving the wave equation in a variety of settings. All of these come with sample assignment sheets and the necessary starter code.Departamento de Informática (Arquitectura y Tecnología de Computadores, Ciencias de la Computación e Inteligencia Artificial, Lenguajes y Sistemas Informáticos)Facilitar la inclusión de ejercicios prácticos de programación paralela en cursos de Computación Paralela o de alto rendimiento (HPC)Comunicación en congreso: Descripción de ejercicios prácticos con acceso a material ya desarrollado y probado

Lessons Learned from a Decade of Providing Interactive, On-Demand High Performance Computing to Scientists and Engineers

For decades, the use of HPC systems was limited to those in the physical sciences who had mastered their domain in conjunction with a deep understanding of HPC architectures and algorithms. During these same decades, consumer computing device advances produced tablets and smartphones that allow millions of children to interactively develop and share code projects across the globe. As the HPC community faces the challenges associated with guiding researchers from disciplines using high productivity interactive tools to effective use of HPC systems, it seems appropriate to revisit the assumptions surrounding the necessary skills required for access to large computational systems. For over a decade, MIT Lincoln Laboratory has been supporting interactive, on-demand high performance computing by seamlessly integrating familiar high productivity tools to provide users with an increased number of design turns, rapid prototyping capability, and faster time to insight. In this paper, we discuss the lessons learned while supporting interactive, on-demand high performance computing from the perspectives of the users and the team supporting the users and the system. Building on these lessons, we present an overview of current needs and the technical solutions we are building to lower the barrier to entry for new users from the humanities, social, and biological sciences.Comment: 15 pages, 3 figures, First Workshop on Interactive High Performance Computing (WIHPC) 2018 held in conjunction with ISC High Performance 2018 in Frankfurt, German

Teaching Memory Circuit Elements via Experiment-Based Learning

The class of memory circuit elements which comprises memristive, memcapacitive, and meminductive systems, is gaining considerable attention in a broad range of disciplines. This is due to the enormous flexibility these elements provide in solving diverse problems in analog/neuromorphic and digital/quantum computation; the possibility to use them in an integrated computing-memory paradigm, massively-parallel solution of different optimization problems, learning, neural networks, etc. The time is therefore ripe to introduce these elements to the next generation of physicists and engineers with appropriate teaching tools that can be easily implemented in undergraduate teaching laboratories. In this paper, we suggest the use of easy-to-build emulators to provide a hands-on experience for the students to learn the fundamental properties and realize several applications of these memelements. We provide explicit examples of problems that could be tackled with these emulators that range in difficulty from the demonstration of the basic properties of memristive, memcapacitive, and meminductive systems to logic/computation and cross-bar memory. The emulators can be built from off-the-shelf components, with a total cost of a few tens of dollars, thus providing a relatively inexpensive platform for the implementation of these exercises in the classroom. We anticipate that this experiment-based learning can be easily adopted and expanded by the instructors with many more case studies.Comment: IEEE Circuits and Systems Magazine (in press

Teaching programming at a distance: the Internet software visualization laboratory

This paper describes recent developments in our approach to teaching computer programming in the context of a part-time Masters course taught at a distance. Within our course, students are sent a pack which contains integrated text, software and video course material, using a uniform graphical representation to tell a consistent story of how the programming language works. The students communicate with their tutors over the phone and through surface mail. Through our empirical studies and experience teaching the course we have identified four current problems: (i) students' difficulty mapping between the graphical representations used in the course and the programs to which they relate, (ii) the lack of a conversational context for tutor help provided over the telephone, (iii) helping students who due to their other commitments tend to study at 'unsociable' hours, and (iv) providing software for the constantly changing and expanding range of platforms and operating systems used by students. We hope to alleviate these problems through our Internet Software Visualization Laboratory (ISVL), which supports individual exploration, and both synchronous and asynchronous communication. As a single user, students are aided by the extra mappings provided between the graphical representations used in the course and their computer programs, overcoming the problems of the original notation. ISVL can also be used as a synchronous communication medium whereby one of the users (generally the tutor) can provide an annotated demonstration of a program and its execution, a far richer alternative to technical discussions over the telephone. Finally, ISVL can be used to support asynchronous communication, helping students who work at unsociable hours by allowing the tutor to prepare short educational movies for them to view when convenient. The ISVL environment runs on a conventional web browser and is therefore platform independent, has modest hardware and bandwidth requirements, and is easy to distribute and maintain. Our planned experiments with ISVL will allow us to investigate ways in which new technology can be most appropriately applied in the service of distance education

A Multimedia Interactive Environment Using Program Archetypes: Divide-and-Conquer

As networks and distributed systems that can exploit parallel computing become more widespread, the need for ways to teach parallel programming effectively grows as well. Even though many colleges and universities provide courses on parallel programming [1], most of those courses are reserved for graduate students and advanced undergraduates. There is a demand for ways to teach fundamental parallel programming concepts to people with just a working knowledge of programming. By using the idea of a software archetype, and providing a learning environment that teaches both concept and coding, we hope to satisfy this need. This paper presents an overview of the multimedia approach we took in teaching parallel programming and offers Divide-and-Conquer as an example of its use