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

The Scalability-Efficiency/Maintainability-Portability Trade-off in Simulation Software Engineering: Examples and a Preliminary Systematic Literature Review

Large-scale simulations play a central role in science and the industry. Several challenges occur when building simulation software, because simulations require complex software developed in a dynamic construction process. That is why simulation software engineering (SSE) is emerging lately as a research focus. The dichotomous trade-off between scalability and efficiency (SE) on the one hand and maintainability and portability (MP) on the other hand is one of the core challenges. We report on the SE/MP trade-off in the context of an ongoing systematic literature review (SLR). After characterizing the issue of the SE/MP trade-off using two examples from our own research, we (1) review the 33 identified articles that assess the trade-off, (2) summarize the proposed solutions for the trade-off, and (3) discuss the findings for SSE and future work. Overall, we see evidence for the SE/MP trade-off and first solution approaches. However, a strong empirical foundation has yet to be established; general quantitative metrics and methods supporting software developers in addressing the trade-off have to be developed. We foresee considerable future work in SSE across scientific communities.Comment: 9 pages, 2 figures. Accepted for presentation at the Fourth International Workshop on Software Engineering for High Performance Computing in Computational Science and Engineering (SEHPCCSE 2016

Extracting UML Class Diagrams from Object-Oriented Fortran: ForUML

Many scientists who implement computational science and engineering software have adopted the object-oriented (OO) Fortran paradigm. One of the challenges faced by OO Fortran developers is the inability to obtain high level software design descriptions of existing applications. Knowledge of the overall software design is not only valuable in the absence of documentation, it can also serve to assist developers with accomplishing different tasks during the software development process, especially maintenance and refactoring. The software engineering community commonly uses reverse engineering techniques to deal with this challenge. A number of reverse engineering-based tools have been proposed, but few of them can be applied to OO Fortran applications. In this paper, we propose a software tool to extract unified modeling language (UML) class diagrams from Fortran code. The UML class diagram facilitates the developers' ability to examine the entities and their relationships in the software system. The extracted diagrams enhance software maintenance and evolution. The experiments carried out to evaluate the proposed tool show its accuracy and a few of the limitations

Devito: Towards a generic Finite Difference DSL using Symbolic Python

Domain specific languages (DSL) have been used in a variety of fields to express complex scientific problems in a concise manner and provide automated performance optimization for a range of computational architectures. As such DSLs provide a powerful mechanism to speed up scientific Python computation that goes beyond traditional vectorization and pre-compilation approaches, while allowing domain scientists to build applications within the comforts of the Python software ecosystem. In this paper we present Devito, a new finite difference DSL that provides optimized stencil computation from high-level problem specifications based on symbolic Python expressions. We demonstrate Devito's symbolic API and performance advantages over traditional Python acceleration methods before highlighting its use in the scientific context of seismic inversion problems.Comment: pyHPC 2016 conference submissio

Learning Parallel Computations with ParaLab

In this paper, we present the ParaLab teachware system, which can be used for learning the parallel computation methods. ParaLab provides the tools for simulating the multiprocessor computational systems with various network topologies, for carrying out the computational experiments in the simulation mode, and for evaluating the efficiency of the parallel computation methods. The visual presentation of the parallel computations taking place in the computational experiments is the key feature of the system. ParaLab can be used for the laboratory training within various teaching courses in the field of parallel, distributed, and supercomputer computations

Developers Perception of Peer Code Review in Research Software Development

Context Research software is software developed by and/or used by researchers, across a wide variety of domains, to perform their research. Because of the complexity of research software, developers cannot conduct exhaustive testing. As a result, researchers have lower confidence in the correctness of the output of the software. Peer code review, a standard software engineering practice, has helped address this problem in other types of software. Objective Peer code review is less prevalent in research software than it is in other types of software. In addition, the literature does not contain any studies about the use of peer code review in research software. Therefore, through analyzing developers perceptions, the goal of this work is to understand the current practice of peer code review in the development of research software, identify challenges and barriers associated with peer code review in research software, and present approaches to improve the peer code review in research software. Method We conducted interviews and a community survey of research software developers to collect information about their current peer code review practices, difficulties they face, and how they address those difficulties. Results We received 84 unique responses from the interviews and surveys. The results show that while research software teams review a large amount of their code, they lack formal process, proper organization, and adequate people to perform the reviews. Conclusions Use of peer code review is promising for improving the quality of research software and thereby improving the trustworthiness of the underlying research results. In addition, by using peer code review, research software developers produce more readable and understandable code, which will be easier to maintain