Executive Summary
1. The focal point of this work is the statement made in [wp]: “The largest single factor
preventing more aggressive use of [high performance computing] is the lack of
computational scientists.”
2. Computational science is defined in the PITAC report. We use the term
computational science in an inclusive sense, including such terms as “high
performance computing,” “supercomputing”, “computational physics” and similar
terms.
3. The research will consider
a. Tools and techniques to support multidisciplinary teams as suggested in
[pitac].
b. Educational materials to educate the next generation of computational
scientists.
Details Support
1. Computational Science is the center of high performance computing and people
are the center of computational science. [wp, pitac]
a. The multidisciplinary teams required to address computational science
challenges represent what will be the most common mode of 21st century
science and engineering R&D. [pitac]
b. Extracting scientific meaning from these data requires coupling
numerical, statistical, and logical modeling techniques in ways that are
unique to each discipline. [FoSC]
c. But “Graduate enrollment in 2003 grew in all major S&E fields and in all
subfields except computer sciences (table 2). Computer sciences enrollment
dropped 3 percent from the previous year, the first decrease in that field since
1995.” [NSF]
d. Supercomputing is not computational science, merely a subset.
i. The primary challenge introduced by supercomputing is that
many conventional algorithms for these problems must be
modified so as to scale effectively to much larger data sets or
numbers of processors and to run efficiently on machines with
deep memory hierarchies. [FoSC]
ii. Supercomputer system software must provide continuing support
for the basic operations used in the applications by keeping the
legacy software running until it can be replaced, by providing
tools for performance tuning and debugging on new Platforms.
and bv Providing effective methods for Porting and evolution.
[FoSC]
iii. SOFTWARE RESEARCH. The development of scalable
scientific codes today is a laborious process. Mathematical
algorithms are translated by a programmer into detailed programs
and tuned to a specific architecture using programming notations
that reflect the underlying architecture a manual, error-intensive
process.[FoSC]
iv. Much of supercomputing today is done on commodity grids. This
is a completely different development paradigm that the
specialized supercomputer, requiring different skill sets.
2. What is computational science?
a. “As a basis for responding to the charge from the Office of Science and
Technology Policy, the PITAC developed a definition of computational
science. This definition recognizes the diverse components, ranging from
algorithms, software, architecture, applications, and infrastructure that
collectively represent computational science. Computational science is a
rapidly growing multidisciplinary field that uses advanced computing
capabilities to understand and solve complex problems. Computational
science fuses three distinct elements:
 Algorithms (numerical and non-numerical) and modeling and simulation
software developed to solve science (e.g., biological, physical, and social),
engineering, and humanities problems
 Computer and information science that develops and optimizes the
advanced system hardware, software, networking, and data management
components needed to solve computationally demanding problems
 The computing infrastructure that supports both the science and
engineering problem solving and the developmental computer and
information science”
b. “Computational science provides a unique window through which researchers
can investigate problems that are otherwise impractical or impossible to
address, ranging from scientific investigations of the biochemical processes of
the human brain and the fundamental forces of physics shaping the universe,
to analysis of the spread of infectious disease or airborne toxic agents in a
terrorist attack, to supporting advanced industrial methods with significant
economic benefits, such as rapidly designing more efficient airplane wings
computationally rather than through expensive and time-consuming wind
tunnel experiments. [pitac]”
c. “However, only a small fraction of the potential of computational science is
being realized, thereby compromising U.S. preeminence in science and
engineering. Among the obstacles to progress are rigid disciplinary silos in
academia that are mirrored in Federal research and development agency
organizational structures. These silos stifle the development of
multidisciplinary research and educational approaches essential to
computational science. [pitac]”
d. “Our report recommends that both universities and Federal R&D agencies
must fundamentally change these organizational structures to promote and
reward collaborative research. [pitac transmittal letter to pres]”
e. “While it is itself a discipline, computational science serves to advance all of
science. The most scientifically important and economically promising
research frontiers in the 21st century will be conquered by those most skilled
with advanced computing technologies and computational science
3.
4.
5.
6.
applications.[pitac]”
f. “The universality of computational science is its intellectual strength. It is also
its political weakness. Because all research domains benefit from
computational science but none is solely defined by it, the discipline has
historically lacked the cohesive, well-organized community of advocates
found in other disciplines.”
PITAC Principal finding and recommendation
a. PRINCIPAL FINDING. “Computational science is now indispensable to the
solution of complex problems in every sector, from traditional science and
engineering domains to such key areas as national security, public health, and
economic innovation. Advances in computing and connectivity make it
possible to develop computational models and capture and analyze
unprecedented amounts of experimental and observational data to address
problems previously deemed intractable or beyond imagination. Yet, despite
the great opportunities and needs, universities and the Federal government
have not effectively recognized the strategic significance of computational
science in either their organizational structures or their research and
educational planning. These inadequacies compromise U.S. scientific
leadership, economic competitiveness, and national security. [pitac]”
b. PRINCIPAL RECOMMENDATION.
i. “Universities and the Federal government’s R&D agencies must make
coordinated, fundamental, structural changes that affirm the integral
role of computational science in addressing the 21st century’s most
important problems, which are predominantly multidisciplinary, multiagency, multisector, and collaborative. To initiate the required
transformation, the Federal government, in partnership with academia
and industry, must also create and execute a multi-decade roadmap
directing coordinated advances in computational science and its
applications in science and engineering disciplines.[pitac]”
ii. “To confront these issues, universities must significantly change their
organizational structures to promote and reward collaborative research
that invigorates and advances multidisciplinary science. They must
also implement new multidisciplinary structures and organizations that
provide rigorous, multifaceted educational preparation for the growing
ranks of computational scientists the Nation will need to remain at the
forefront of scientific discovery. [pitac]”
“High-performance computing [qua supercomputing] is not only a key tool to
increasing competitiveness, it is also a tool that is essential to business survival.
Nearly 100% of the respondents indicated that HPC tools are indispensable. [wp]”
Two-thirds of the respondents indicated that they have important problems that they
simply can’t solve today. Examples of current unsolved problems include modeling
block engine assembly in full detail, simulating vehicle rollover, real-time processing
of data from remote sensors, protein folding, and coordinating databases across tens
of thousands of servers. [wp]
Business and Technical Barriers Are Inhibiting the Use of Supercomputing
a. “The largest single [barrier inhibiting use of SC] is the lack of computational
scientists, human experts (internal or external) who can apply HPC tools to
the problems in question and the budget to hire them.”[wp]
b. most industrial sites require software compatibility in their HPC servers and
the cost to change or rewrite software is frequently seen as prohibitive.[wp]
7. The need for more powerful and ease of use
a. When asked what could be accomplished if the "ease-of-use" barrier were
addressed with systems that are 10 times easier to program, respondents
overwhelmingly indicated that they could develop more powerful applications
and fundamentally rewrite their current codes.
b. Not surprisingly, they also indicated that they could shorten design cycles and
time to market, a natural by-product of better applications.
c. In addition, more easily programmable systems would enable a wider universe
of researchers, scientists, inventors, designers, manufacturers, and
mathematicians to use high-performance computing to solve their problems,
extending the benefits of these systems more broadly across the private sector
for increased industrial and national competitiveness.
d. "It would make these tools available to a much wider array of scientists who
have good ideas but may not have programming skills." [wp]
References
[FoSC] Computer Science and Telecommunications Board (CSTB). “The Future
of Supercomputing: An Interim Report (2003)”
[wp] Earl Joseph and Christopher G. Willard. White Paper: Council of Competitiveness
Study of U.S. Industrial HPC Users. DARPA. July, 2004.
[PITAC] President’s Information Technology Advisory Council, Report to the
President,June 2005. “Computational Science: Ensuring America’s Competitiveness”
[NSF] Julia Oliver. Graduate Enrollment in Science and Engineering Programs Up in
2003, but Declines for First-Time Foreign Students NSF 05-317 | August 2005