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CASC Newsletter Vol. 4 (Jan 2018)

The Sidney Fernbach Postdoctoral Fellowship in the Computing Sciences was established in 2012 to attract top new researchers into the Computation Directorate. Similar to LLNL’s Lawrence Fellowship, it offers outstanding new scientists the opportunity to establish their own research directions with a great deal of autonomy. The Lawrence Fellowship is open to all technical disciplines at the Laboratory and is awarded to several candidates each year. The Fernbach, on the other hand, focuses specifically on disciplines in the computing sciences: applied mathematics, computer science, computational science, and data science. It usually supports one fellow at a time for a two-year term.

97 MATHEMATICS AND COMPUTING↗

EOS MLS Science Data Processing System: A Description of Architecture and Capabilities

This paper describes the architecture and capabilities of the Science Data Processing System (SDPS) for the EOS MLS. The SDPS consists of two major components--the Science Computing Facility and the Science Investigator-led Processing System. The Science Computing Facility provides the facilities for the EOS MLS Science Team to perform the functions of scientific algorithm development, processing software development, quality control of data products, and scientific analyses. The Science Investigator-led Processing System processes and reprocesses the science data for the entire mission and delivers the data products to the Science Computing Facility and to the Goddard Space Flight Center Earth Science Distributed Active Archive Center, which archives and distributes the standard science products.

Microwave Limb Sounder (MLS)↗

Transforming Energy Through Computational Excellence: A View From NREL

At the National Renewable Energy Laboratory (NREL)—a U.S. Department of Energy laboratory—computational science, high-performance computing, applied mathematics, advanced computer science, visualization, and data play a pivotal role in advancing energy abundance, affordability, security, and reliability. From fundamental scientifc discovery to systems engineering and analysis, NREL researchers tackle market-relevant challenges to develop solutions for an independent energy system that is reliable, resilient and secure. Collaborative partnerships with industry, government, and academia ensure that our research remains cutting edge, impactful, applicable, and aligned with real-world energy needs. This special issue of Computing in Science & Engineering highlights exemplary NREL projects where computational tools and methodologies drive discovery and accelerate innovation in scalable and integrated energy systems. The featured articles explore the role of computational modeling, high-performance computing, generative AI, and adaptive computing in advancing independent energy solutions, optimizing sustainability research, and enhancing decision-making for energy solutions using a broad mix of energy technologies. Here, these contributions demonstrate how NREL’s computational research bridges the gap between theoretical advancements and practical implementation, emphasizing interdisciplinary collaboration and a commitment to innovation, with a focus on translating computational excellence into real-world impact, thus accelerate progress toward national energy goals. By showcasing cutting-edge research at the intersection of computational science and energy systems, this issue aims to inspire and inform researchers, practitioners, and policymakers dedicated to shaping a more reliable energy future.

97 MATHEMATICS AND COMPUTING↗

DOE Advanced Scientific Advisory Committee (ASCAC): Workforce Subcommittee Letter

Simulation and computing are essential to much of the research conducted at the DOE national laboratories. Experts in the ASCR ¬relevant Computing Sciences, which encompass a range of disciplines including Computer Science, Applied Mathematics, Statistics and domain Computational Sciences, are an essential element of the workforce in nearly all of the DOE national laboratories. This report seeks to identify the gaps and challenges facing DOE with respect to this workforce. This letter is ASCAC’s response to the charge of February 19, 2014 to identify disciplines in which significantly greater emphasis in workforce training at the graduate or postdoctoral levels is necessary to address workforce gaps in current and future Office of Science mission needs.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Position Papers for the 2024 ASCR Workshop on Neuromorphic Computing for Science

Engineering novel neuromorphic computing systems with functionalities, capabilities, and energy efficiency similar to biological brains is one of the most exciting and challenging scientific endeavors of our time. This workshop aims to identify key research needs, challenges, and next steps necessary to develop biologically realistic neuromorphic circuits primitives that capture the functionality of neural systems found in nature. Moreover, simulating neuromorphic computing primitives integrated into networks will be key to under standing their behavior at scale, particularly for those computing architectures where full-scale commercial fabrication is not yet readily accessible. Appropriate neuroscience datasets and metrics will have to be established to vet proposed neuromorphic circuits.

97 MATHEMATICS AND COMPUTING↗

SPILC: An expert student advisor

The Lamar University Computer Science Department serves about 350 undergraduate C.S. majors, and 70 graduate majors. B.S. degrees are offered in Computer Science and Computer and Information Science, and an M.S. degree is offered in Computer Science. In addition, the Computer Science Department plays a strong service role, offering approximately sixteen service course sections per long semester. The department has eight regular full-time faculty members, including the Department Chairman and the Undergraduate Advisor, and from three to seven part-time faculty members. Due to the small number of regular faculty members and the resulting very heavy teaching loads, undergraduate advising has become a difficult problem for the department. There is a one week early registration period and a three-day regular registration period once each semester. The Undergraduate Advisor's regular teaching load of two classes, 6 - 8 semester hours, per semester, together with the large number of majors and small number of regular faculty, cause long queues and short tempers during these advising periods. The situation is aggravated by the fact that entering freshmen are rarely accompanied by adequate documentation containing the facts necessary for proper counselling. There has been no good method of obtaining necessary facts and documenting both the information provided by the student and the resulting advice offered by the counsellors.

Read, D. R.↗

Research Software Engineering: Introducing a New Computing in Science & Engineering Department

Here, this article introduces the new Research Software Engineering (RSEng) department at Computing in Science & Engineering. Through a conversation with the department coeditors, we highlight why RSEng matters, how it differs from industrial software engineering, what it means to be an RSE, and the scholarly and practical questions that lie ahead. Along the way, we draw on emerging literature, case studies, and community perspectives to frame the profession and practice of RSEng within computational science and engineering.

Lamprecht, Anna-Lena [Univ. of Potsdam (Germany)] ↗

The Software Engineering Laboratory: An operational software experience factory

For 15 years, the Software Engineering Laboratory (SEL) has been carrying out studies and experiments for the purpose of understanding, assessing, and improving software and software processes within a production software development environment at NASA/GSFC. The SEL comprises three major organizations: (1) NASA/GSFC, Flight Dynamics Division; (2) University of Maryland, Department of Computer Science; and (3) Computer Sciences Corporation, Flight Dynamics Technology Group. These organizations have jointly carried out several hundred software studies, producing hundreds of reports, papers, and documents, all of which describe some aspect of the software engineering technology that was analyzed in the flight dynamics environment at NASA. The studies range from small, controlled experiments (such as analyzing the effectiveness of code reading versus that of functional testing) to large, multiple project studies (such as assessing the impacts of Ada on a production environment). The organization's driving goal is to improve the software process continually, so that sustained improvement may be observed in the resulting products. This paper discusses the SEL as a functioning example of an operational software experience factory and summarizes the characteristics of and major lessons learned from 15 years of SEL operations.

Basili, Victor R.↗

Software Engineering Laboratory Ada performance study: Results and implications

The SEL is an organization sponsored by NASA/GSFC to investigate the effectiveness of software engineering technologies applied to the development of applications software. The SEL was created in 1977 and has three organizational members: NASA/GSFC, Systems Development Branch; The University of Maryland, Computer Sciences Department; and Computer Sciences Corporation, Systems Development Operation. The goals of the SEL are as follows: (1) to understand the software development process in the GSFC environments; (2) to measure the effect of various methodologies, tools, and models on this process; and (3) to identify and then to apply successful development practices. The activities, findings, and recommendations of the SEL are recorded in the Software Engineering Laboratory Series, a continuing series of reports that include the Ada Performance Study Report. This paper describes the background of Ada in the Flight Dynamics Division (FDD), the objectives and scope of the Ada Performance Study, the measurement approach used, the performance tests performed, the major test results, and the implications for future FDD Ada development efforts.

Booth, Eric W.↗

2019 Argonne Leadership Computing Facility Science Report

The Argonne Leadership Computing Facility (ALCF) is a U.S. Department of Energy (DOE) Office of Science User Facility that enables breakthroughs in science and engineering by providing supercomputing resources and expertise to the research community. ALCF computing resources - available to researchers from academia, industry, and government agencies - support large-scale computing projects aimed at solving some of the world’s most complex and challenging scientific problems. Through awards of supercomputing time and support services, the ALCF enables its users to accelerate the pace of discovery and innovation across disciplines.

36 MATERIALS SCIENCE↗

Position Papers for the 2024 ASCR Workshop on Energy-Efficient Computing for Science

On behalf of the Advanced Scientific Computing Research (ASCR) program in the US Department of Energy (DOE) Office of Science, we are organizing a Workshop on Energy-Efficient Computing for Science (EECS). Energy efficiency involves coordination across all the interoperating components of a computing system—in particular, applications, algorithms, system software, programming models, data management, and the hardware on which they run. Looking 10-15 years into the future, the goal is to dramatically lower the energy costs of the computational platforms (from the data center to the edge) serving DOE science while expanding the capabilities of these systems, broadening their applicability to science challenges of interest to DOE and the nation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

An Overview of NASA's Intelligent Systems Program

NASA and the Computer Science Research community are poised to enter a critical era. An era in which - it seems - that each needs the other. Market forces, driven by the immediate economic viability of computer science research results, place Computer Science in a relatively novel position. These forces impact how research is done, and could, in worst case, drive the field away from significant innovation opting instead for incremental advances that result in greater stability in the market place. NASA, however, requires significant advances in computer science research in order to accomplish the exploration and science agenda it has set out for itself. NASA may indeed be poised to advance computer science research in this century much the way it advanced aero-based research in the last.

Cooke, Daniel E.↗

ASCR Workshop on Quantum Computing for Science

This report details the findings of the DOE ASCR Workshop on Quantum Computing for Science that was organized to assess the viability of quantum computing technologies to meet the computational requirements of the DOE’s science and energy mission, and to identify the potential impact of quantum technologies. The workshop was held on February 17-18, 2015, in Bethesda, MD, to solicit input from members of the quantum computing community. The workshop considered models of quantum computation and programming environments, physical science applications relevant to DOE's science mission as well as quantum simulation, and applied mathematics topics including potential quantum algorithms for linear algebra, graph theory, and machine learning. This report summarizes these perspectives into an outlook on the opportunities for quantum computing to impact problems relevant to the DOE’s mission as well as the additional research required to bring quantum computing to the point where it can have such impact.

97 MATHEMATICS AND COMPUTING↗

Changing the Paradigm: Preparing Students for the Computing Profession in the 21st Century

The dramatic technological developments of the past decade have led to a tremendous growth in the demand for computer science professionals well-versed in advanced technology and techniques. NASA, traditionally a haven for cutting-edge innovators, is now competing with every industrial and government sector for computer science talent. The computer science program at University of Texas at San Antonio (UTSA) faces challenges beyond those intrinsically presented by rapid technological change, because a significant number of UTSA students come from low-income families with no Internet or computer access at home. An examination of enrollment statistics for the computer science program at UTSA showed that very few students who entered as freshmen successfully graduated. The upper division courses appeared to be populated by graduate students removing deficiencies and by transfer students. The faculty was also concerned that the students who did graduate from the program did not have the strong technical and programming skills that the CS program had been noted for in the community during the 1980's.

Robbins, Kay A.↗

In the Mix : A Workshop Merging Computational Chemistry and Electrochemistry Alongside Data Science

As chemistry expands to more complex and interdisciplinary areas, a new generation of diverse researchers must engage with science and learn effective cross-disciplinary collaboration and communication. To these ends, we designed and implemented In the Mix, a graduate student-led, two-day workshop for undergraduate students promoting collaborative science in the context of energy storage innovations. Here, the interactive workshop was designed for future and emerging researchers to gain hands-on experience with data science, computational chemistry, and electrochemistry techniques that are critical for developing materials for battery technologies. Participants also visited commercial renewable energy facilities to help them connect discovery-based research with industry and broader societal considerations. The workshop content and structure ensured that participants experienced the interrelatedness of the fields and understood the importance of collaborative research to yield scientific advances with real-world applications. An external team evaluated the workshop and participants’ perceptions of their experiences. While our research context was energy storage, the workshop goals and outcomes are applicable to other contexts. Interdisciplinary, experiential workshops are a key avenue to broadening participation in science and research, and the ideas presented here can be readily modified for other scientific contexts and/or incorporated as broader impact activities.

25 ENERGY STORAGE↗

Cheyney University Curriculum and Infrastructure Enhamcement in STEM

Cheyney University is the oldest historically Black educational institution in America. Initially established as a “normal” school emphasizing the matriculation of educators, Cheyney has become a comprehensive university, one of 14 state universities comprising the Pennsylvania State System of Higher Education (PASSHE). Cheyney University graduates still become teachers, but they also enter such fields as journalism, medicine, science, mathematics, law, communication and government. Cheyney University is a small state owned HBCU with very limited resource. At present the university has about a thousand students with 15% in STEM. The CUCIES II grant made significant contribution in saving the computer science program from being a discontinued program in the university. The grant enabled the university to hire a temporary faculty to teach in and update the computer science program. The program is enhanced with three tracks; cyber security, human computer interaction and general. The updated and enhanced computer science program will prepare professionals in the area of computer science with the knowledge, skills, and professional ethic needed for the current market. The new curriculum was developed for a professional profile that would focus on the technologies and techniques currently used in the industry. With faculty on board, the university worked with the department to bring back the computer science program from moratorium. Once in the path of being discontinued and loosing students, the program is now growing. Currently the student number has increased from 12 to 30. University is currently in the process of hiring a tenure track faculty in the computer science program. Another product of the grant is the proposal for introductory course in nanotechnology. The course is intended to generate interest in the nanotechnology field. The Natural and Applied Science department that houses all of the STEM programs in Cheyney University, is currently working to bring back environmental science program from moratorium. The university has been working to improve minority participation in STEM and made significant stride in terms of progressing students toward graduate programs and into professoriate track. This success is due to faculty mentors who work closely with students to guiding them through the application processes for research internship and graduate programs; it is also due to the university forming collaborative agreements with research intensive institutions, federal and state agencies and industry. The grant assisted in recruiting and retaining students in STEM by offering tuition scholarship, research scholarship and travel awards. Faculty professional development was supported by the grant by funding travel to conferences, meetings and webinar. As many HBCU Cheyney University is also trying to do more with less. As the STEM programs are inherently expensive, these are the ones that suffer more when resources are scarce. One of the goals of Cheyney University strategic plan is to strengthen STEM programs that is coherent with the critical skill need of Department of Energy. All of the Cheyney University STEM programs are now located in the new science building funded by Pennsylvania state.

99 GENERAL AND MISCELLANEOUS↗

Discrete event cellular automata: A new approach to cellular automata for computational material science

Here, we explore the computational advantages of discrete event simulation for cellular automata models of grain growth. These benefits include a reduction in execution time by up to an order of magnitude and the elimination of numerical errors that stem from overshooting grain capture events and approximating a Poisson process with a Bernoulli process. The fundamental mechanisms speeding up the discrete event simulation are uncovered, and with these we create a speedup model that explains our experimental outcomes.

36 MATERIALS SCIENCE↗