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WTEC International Assessment of Simulation-Based Engineering and Science: Education

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Title: WTEC International Assessment of Simulation-Based Engineering and Science: Education


1
WTEC International Assessment of
Simulation-Based Engineering and Science
Education
  • Celeste Sagui
  • North Carolina State University
  • Sharon Glotzer
  • University of Michigan

Sponsors NSF, DOE, DOD, NIH, NASA, NIST
2
Simulation-Based Engineering Science
  • SBES involves the use of computer modeling and
    simulation to solve mathematical formulations of
    physical models of engineered and natural systems
  • SBES or computational science engineering
    is an established (though not mature) field.

3
SBES Why now?
  • A tipping point in SBES
  • Computer simulation is more pervasive today, and
    having more impact, than ever before - hardly a
    field untouched
  • Fields are being transformed by simulation
  • Reached a useful level of predictiveness
    complements traditional pillars of science

4
SBES Why now?
  • A tipping point in SBES
  • Computers are now affordable and accessible to
    researchers in every country around the world.
  • The near-zero entry-level cost to perform a
    computer simulation means that anyone can
    practice SBES, and from anywhere.
  • Flattening world of computer simulation that
    will continue to flatten - everyone can do it.

5
SBES Why now?
  • A tipping point in SBES
  • US, Japanese, EU companies are building the next
    generation of computer architectures, with the
    promise of thousand-fold or more increases of
    computer power coming in the next half-decade.
  • These new massively multicore computer chip
    architectures will allow unprecedented accuracy
    and resolution, as well as the ability to solve
    the highly complex problems that face society
    today.

6
SBES Why now?
  • A tipping point in SBES
  • The toughest scientific and technological
    problems facing society today are big problems
  • alternative energy sources and global warming
  • sustainable infrastructures
  • mechanisms of life, curing disease and
    personalizing medicine.
  • These problems are complex and messy, and their
    solution requires a partnership among experiment,
    theory and simulation, and among industry,
    academia and government, working across
    disciplines.

7
SBES Why now?
  • Simulation is key to scientific discovery and
    engineering innovation.
  • Recent reports argue the United States is at risk
    at losing of its competitive edge.
  • Our continued capability as a nation to lead in
    simulation-based discovery and innovation is key
    to our ability to compete in the 21st century.

8
Previous SBES study
  • Our study builds upon previous efforts
  • Workshops run by NSF Engineering Directorate
  • NSF Blue Ribbon Panel report chaired by J.
    Tinsley Oden, May 2006 - lays out intellectual
    arguments for SBES
  • SBES broadened to SBES
  • many previous reports on computational science

http//www.nsf.gov/pubs/reports/sbes_final_report.
pdf
9
SBES - A National Priority
  • The Promise Advances in mathematical modeling,
    in computational algorithms, in the speed of
    computers, and in the science and technology of
    data intensive computing, have brought the field
    of computer simulation to the threshold of a new
    era, an era in which unprecedented improvements
    in the health, security, productivity, and
    competitiveness of our nation may be possible. A
    host of critical technologies are on the horizon
    that cannot be understood, developed, or utilized
    without simulation methods.

From Oden report
10
WTEC SBES Study Sponsors
  • To inform program managers in U.S. research
    agencies and decision makers of the status,
    trends and activity levels in SBES research
    abroad, these agencies sponsored this study
  • National Science Foundation (NSF)
  • Department of Energy
  • Department of Defense
  • National Institutes of Health
  • NASA
  • National Institute of Standards and Technology

11
Overall Scope Objectives of WTEC International
Study
  • Study designed to
  • Gather information on the worldwide status and
    trends of SBES research
  • State of the art, regional levels of activities
  • US leadership status
  • Opportunities for US leadership
  • Disseminate this information to government
    decision makers and the research community
  • Findings, not recommendations

12
Structure of Study
  • Primary thematic areas
  • Life sciences and medicine
  • Materials
  • Energy and sustainability
  • Core cross-cutting issues
  • Next-generation algorithms and high performance
    computing
  • Multiscale simulation
  • Simulation software
  • Validation, verification, and quantifying
    uncertainty
  • Engineering systems
  • Big data and data-driven simulations
  • Education and training
  • Funding

13
The SBES Study Team
  • Panelists
  • Advisors
  • Sharon Glotzer (Chair), U Michigan
  • Sangtae Kim, NAE (Vice-chair), Purdue
  • Peter Cummings, Vanderbilt/ORNL
  • Abhi Deshmukh, Texas AM
  • Martin Head-Gordon, UC Berkeley
  • George Karniadakis, Brown U
  • Linda Petzold, (NAE) UC Santa Barbara
  • Celeste Sagui, NC State U
  • Matsunoba Shinozuko, (NAE) UC Irvine
  • Tomas de la Rubia, LLNL
  • Jack Dongarra, (NAE) UTK/ORNL
  • James Duderstadt (NAE), U Michigan
  • David Shaw, D.E. Shaw Research
  • Gilbert Omenn (IOM), U Michigan
  • J. Tinsley Oden (NAE), UT Austin
  • Marty Wortman, Texas AM

14
Study Process Timeline
  • US Baseline Workshop November 2007
  • Bibliometrics analysis
  • Panel visited 57 sites in Europe, Asia
  • Universities, national labs, industrial labs
  • Also conversations, reports, research papers,
    bibliometric analysis provided basis for
    assessment
  • Public workshop on study findings in April 2008
  • Final report now in review
  • Research directions planning workshop in April
    2009

15
Sites Visited in China December 2007
Peking Univ./CCSE, Tsinghua Univ./DEM, ICCAS,
ICMSEC/CAS, IPE/CAS,
Dalian Univ. of Technology
SSC, Shanghai Univ., Fudan Univ.
http//www.lonelyplanet.com/maps/asia/china/
16
Sites Visited in Japan December 2007
RIKEN/ACCC
NIMS/CMSC, RICS/AIST
Kyoto Univ.
CRIEPI, SBI, Univ. Tokyo
Japan Agency for Marine-Earth ST (ESC), Nissan
Research Center, Mitsubishi Chemicals
Toyota Central RD Labs., IMS
http//www.ease.com/randyj/japanmap.htm
17
Sites Visited in Europe February 2008
Unilever RD, Daresbury Lab
Univ. Oxford, Univ. Cambridge, Unilever Centre
Univ. College London, The Thomas Young Centre
Vrije Univ.
DTU
ZIB
IWM,BASF, ITTPE, Univ. Karlsruhe
IFP
Paris Simulation Network
Tech. Univ. Munich
IMFT, ENSEEIHT, IRIT
CERN, EPFL/IACS, ETH, IBM, Univ. Zürich
Eni SpA, MOX Remote site visit
CIMNE, ICMAB/CSIC
57 sites/36 in Europe
http//www.europeetravel.com/maps/western-europe-m
ap.htm
18
Major Trends in SBES Research
www.wtec.org/sbes
C. Sagui and S.C. Glotzer
19
Life sciences medicine, materials, and energy
sustainability are among most likely sectors to
be transformed by SBES
  • SBES is changing the way disease is treated, the
    way surgery is performed and patients are
    rehabilitated, the way we understand the brain
  • SBES is changing the way materials components
    are designed, developed, and used in all
    industrial sectors
  • E.g. ICME (National Academies Report 2008, T.
    Pollock, et al)
  • SBES is aiding in the recovery of untapped oil,
    the discovery utilization of new energy
    sources, and the way we design sustainable
    infrastructures

20
Findings Top FourMajor Trends in SBES Research
  1. Data-intensive applications (esp Switzerland and
    Japan)
  2. Integration of (real-time) experimental and
    observational data with modeling and simulation
    to expedite discovery and engineering solutions
  3. Millisecond timescales for proteins and other
    complex matter with molecular resolution
  4. Science-based engineering simulations (US slight
    lead)
  5. Increased fidelity through inclusion of physics
    and chemistry
  6. Multicore for petascale and beyond not just
    faster time to solution - increased problem
    complexity
  7. Cheap GPUs today give up to 200x speed up on
    hundreds of apps!

21
Threats to United States Leadership in SBES
www.wtec.org/sbes
C. Sagui and S.C. Glotzer
22
Some general trends RD map
Figure from the council on Competitiveness
Competitiveness Index Where America stands
(2007). Data from Main Science and Technology
Indicators 2006 (OECD 2006).
23
US share of global output in ST
New SE PhDs
Figure from the council on Competitiveness
Competitiveness Index Where America stands
(2007). Data from Main Science and Technology
Indicators 2006 (OECD 2006) NSFs Science and
Engineering Indicators (NSB 2006), and the U.S.
Patent and Trademark Office.
24
Threats to US leadership in SBESEducation
Impacts
  • Finding 1 The world of computing is flat, and
    anyone can do it. We must do it better, and
    exploit new architectures before those
    architectures become ubiquitous ? crucial to
    train next generations of SB engineers and
    scientists.

25
Threats to US leadership in SBES
  • Top 500 list US at top today. But Japan, France,
    Germany have world-class resources, faculty and
    students and are committed to HPC/SBES for long
    haul.
  • Japan has an industry-university-govt roadmap out
    to 2025 (exascale)
  • Germany investing nearly US1B in new HPC push,
    also with EU
  • Cheap to start up, hire in SBES (e.g. India)
  • 100M NVIDIA GPUs w/CUDA compilers worldwide
  • Every desktop, laptop, etc. with NVIDIA card in
    last two years
  • Speed-ups of factors up to 1000. Applications
    from every sector.

26
Threats to US leadership in SBESEducation
Impacts
  • Finding 2 A persistent pattern of subcritical
    funding overall for SBES threatens US leadership
    and continued needed advances amidst a recent
    surge of strategic investments in SBES abroad.
    The surge reflects recognition by those countries
    of the role of simulations in advancing national
    competitiveness and its effectiveness as a
    mechanism for economic stimulus.

27
Threats to US leadership in SBES
  • Germany restructuring universities new
    univ-industry partnerships
  • 20 year-on-year increase effective
    restructuring to support collaboration
  • E.g. Fraunhofer IWM Karlsruhe University
    (16M/yr, 44 industry, 50 SBES)
  • Japan committed to HPC, and leads US in bridging
    physical systems modeling to social-scale
    engineered systems
  • Singapore and Saudi Arabia - in SE
  • Expect increased China and India presence in
    scientific simulation software RD and SBES
    generally over next decade due to new academic
    industry commitment, new government

28
Threats to US leadership in SBES
  • China not yet a strong US competitor, but SBES
    footprint changing rapidly
  • China contributes 13 of the worlds output in
    simulation papers, second to US at 27 and
    growing (but publish in lt1st tier journals and
    cited less)
  • Non-uniform quality overall, but many high
    quality examples
  • Strategic change towards innovation, and
    recognition by industry and State that innovation
    requires simulation
  • Chinas ST budget has doubled every 5 years
    since 1990
  • 70 to top 100 universities (80 all PhDs, 70
    all , 50 all international,30 all UGs)
  • Recognition of need to train new generation of
    computationally-savvy students, and new State
    to do this under new VM of Education
  • gt211 Fund US1B/year, all projects must have
    integrated simulation component

29
Threats to US leadership in SBES
  • We found healthy levels of SBES funding for
    company-internal projects, underscoring
    industrys recognition of the cost-effectiveness
    and timeliness of SBES research.
  • The mismatch vis a vis the public-sectors
    investment level in SBES hinders workforce
    development.
  • We saw many examples of companies (including US
    auto and chemical companies) working with EU
    groups rather than US groups for better IP
    agreements.

30
Drivers and barriers for HPC usage in
industryUS Council on Competitiveness Report,
2008
  • Hurdles There are three systemic barriers to
    HPC 1) Lack of application software, 2) access
    to talent, 3) Cost constraints (capital,
    software, expertise).
  • Most of firms revealed they have important
    problems they can not solve on their desktop
    systems. Over 60 of firms would be willing to
    pay outside organizations (non-profits,
    engineering services companies, or major
    universities) for realizing the benefits of HPC.
  • The survey implications are sobering critical
    U.S. supply chains and the leadership of many
    U.S. industries may be at risk if more companies
    do not embrace modeling and simulation with HPC.

31
Threats to US leadership in SBES
  • Because SBES is often viewed within the US more
    as an enabling technology for other disciplines,
    rather than a discipline in its own right,
    investment in and support of SBES is often not
    prioritized as it should be at all levels of the
    RD enterprise.
  • We found that investment in computational science
    in the US and the preparation of the next
    generation of computational researchers remains
    insufficient to fully leverage the power of
    computation for solving the biggest problems that
    face the US going forward.

32
Threats to US leadership in SBES
  • Finding 3 Inadequate education and training of
    the next generation of computational scientists
    threatens global as well as US growth of SBES.
    This is particularly urgent for the US, since
    such a small percentage of its youths go into SE.

33
Threats to US leadership in SBES
  • Finding 2 Inadequate education and training of
    the next generation of computational scientists
    threatens global as well as US growth of SBES.
    This is particularly urgent for the US, since
    unless we prepare these researchers to use the
    next generation of computer architectures we are
    developing, we will not be able to exploit their
    game-changing capabilities.

C. Sagui and S.C. Glotzer
SIAM, CSE09
www.wtec.org/sbes
34
Education and Training some statistics
  • US has most citations and top-cited publications
    but EU has surpassed in number of articles

SE articles and citations in all fields. From
Science and Engineering Indicators 2008 (NSB
2008).
35
Education and Training some statistics
  • US has been surpassed in number of PhDs in SE

Number of PhDs earned in Europe, Asia and North
America (2004). From Science and Engineering
Indicators 2008 (NSB 2008).
36
Education and Training some statistics
  • First-time, full-time graduate enrollment in SE

Dotted foreigners Solid permanent residents
NSF (2007)
37
Education and Training some statistics
  • Left Foreign students enrolled in tertiary
    education, 2004. Right SE doctoral degrees
    earned by foreign students

SE Indicators (2008)
38
Education and Training some statistics
  • Academic RD share of all RD, for selected
    countries (SE Indicators, 2008)

39
Education and Training some statistics
  • Natural Sciences and Engineering degrees per
    hundred 24-year olds, by country (SE
    Indicators, 2008)

40
Education and Training some statistics
  • SE postdoctoral students at US universities, by
    citizenship (SE Indicators, 2008)
  • Percentage of visa post-docs
  • -Biological Sciences 59
  • -Computer Sciences 60
  • -Engineering 66
  • -Physical Sciences 64

41
Education and TrainingKey Findings
www.wtec.org/sbes
C. Sagui and S.C. Glotzer
42
Education and TrainingKey findings
  • Finding 1 There is increasing Asian and European
    leadership in SBES education due to dedicated
    funding allocation and industrial participation.

C. Sagui and S.C. Glotzer
SIAM, CSE09
www.wtec.org/sbes
43
Finding 1 (a) Increasing Asian leadership due to
funding allocation and industrial participation
in education
  • Japan committed to HPC, and leads US in bridging
    physical systems modeling to social-scale
    engineered systems
  • Japan Earth Simulation Center (Life Simulation
    Center) developing new algorithms, specially
    multiscale and multiphysics. Govt investing in
    software innovation in algorithms will drive
    hardware.
  • Systems Biology Institute (Japan) funded by
    Japanese government for 10 years. Software
    infrastructure Systems Biology Markup Language
    (SBML), Systems Biology Graphical Notation
    (SBGN), CellDesigner, and Web 2.0 Biology.
    Difficult to publish software, the merit system
    in this lab values software contributions as well
    as publications.
  • University of Tokyo 21st Century Center of
    Excellence (COE) Program 28 worldclass research
    and education center in Japanese Universities ?
    Global COE
  • Singapore and Saudi Arabia in SE (KAUST
    university, with 80B endowment)
  • Increased China and India presence in scientific
    simulation software RD and SBES over next
    decade due to new academic industry commitment,
    new government
  • Institute of Process Engineering (P.R. China)
    50 of research funding comes from industry
    (domestic and international significant funding
    from the petro-chemical industry). Significant
    government funding through the National Natural
    Science Foundation of China and the Ministry of
    Science and Technology (main focus multiscale
    simulations for multiphase reactors ).
  • Tsinghua University Department of Engineering
    Mechanics Strong interaction of RD centers with
    industry and multinational companies.
  • Fudan University, Shanghai strong emphasis on
    education, first analytical work then
    computational. Prof. Yang is director of leading
    computational polymer physics group and Vice
    Minister of Education has allocated funding for
    SBES and for 2000 students/year to study abroad.

44
Finding 1 (a) Increasing Asian leadership due to
funding allocation and industrial participation
in education
  • China not yet a strong US competitor, but SBES
    footprint changing rapidly
  • China contributes 13 of the worlds output in
    simulation papers, second to US at 27 and
    growing (but publish in lt1st tier journals and
    cited less)
  • Non-uniform quality overall, but many high
    quality examples
  • Strategic change towards innovation, and
    recognition by industry and State that innovation
    requires simulation
  • Chinas ST budget has doubled every 5 years
    since 1990
  • 70 to top 100 universities (80 all PhDs, 70
    all , 50 all international,30 all UGs)
  • Recognition of need to train new generation of
    computationally-savvy students, and new State
    to do this under new VM of Education
  • gt211 Fund US1B/year, all projects must have
    integrated simulation component

45
Finding 1 (b) Increasing European leadership due
to funding allocation and industrial
participation in education
  • Center for Biological Sequence Analysis
    (Bio-Centrum-DTU, Denmark) Danish Research
    Foundation, the Danish Center for Scientific
    Computing, the Villum Kann Rasmussen Foundation
    and the Novo Nordisk Foundation (US100M), other
    institutions in European Union, industry and the
    American NIH (bioinformatics, systems biology).
  • CIMNE International Center for Numerical
    Methods in Engineering (Barcelona, Spain)
    independent research center, now as a consortium
    between Polytechnic University of Catalonia, the
    government of Catalonia, and the federal
    government annual funding 10M from external
    sources, focused on SBES research, training
    activities and technology transfer.
  • Germany restructuring universities new
    univ-industry partnerships. German research
    foundation (DFG) has provided support for
    collaborative research centers (SBF), transregion
    projects (TR), transfer units (TBF), research
    units (FOR), Priority programs, and Excellence
    Initiatives. Many of these are based on or have
    major components in SBES (Stuttgart, Karlsruhe,
    Munich) and strong connections with industry
  • Fraunhofer Institute for the Mechanics of
    Materials (Germany) 15.5M/year, 44 from
    industry and 25-30 from government. Significant
    growth recently (10 per year). Fully 50 of
    funding goes to SBES (up from 30 5 years ago)
    (applied materials modeling), 50,000 euro
    projects awarded to PhDs to work in the institute
    in topic of their choice.

46
Finding 1 (b) Increasing European leadership due
to funding allocation and industrial
participation in education
  • Partnership for Advanced Computing in Europe
    (PRACE) coalition of 15 countries led by
    Germany and France, based on the infrastructure
    roadmap outlined in the 2006 report of the
    European Strategy Forum for Research
    Infrastructures. This roadmap aims to install
    five petascale systems around Europe beginning in
    2009, in addition to national HPC facilities and
    regional centers.
  • TALOS Industry-govmt alliance to accelerate the
    development in Europe of new-generation HPC
    solutions for large-scale computing systems.
  • DEISA consortium of 11 leading European national
    supercomputing centers to operate a
    continent-wide distributed supercomputing
    network, similar to TeraGrid in the United States.

C. Sagui and S.C. Glotzer
SIAM, CSE09
47
Finding 2 New centers and programs for education
and training in SBES all of interdisciplinary
nature
  • CBS (BioCentrum-DTU) MSc in Systems Biology and
    in Bioinformatics loosely structured, not linked
    to any department in particular. Real-time
    internet training (all lectures, exercises and
    exams), with typically 5050 students
    onsiteinternet. International exchange highly
    encouraged, students can take their salary and
    move anywhere in the globe for half a year.
  • CIMNE (Barcelona) main especiality is courses
    and seminars on the theory and application of
    numerical methods in engineering. In last 20
    years, CIMNE has organized 100 courses, 300
    seminars, 80 national and international
    conferences, published 101 books, 15 educational
    software 100s of research and technical reports
    and journal papers.
  • ETH Zurich pioneering CSE program (MSc and BSc)
    combining several departments, successful with
    grads and postdocs taking the senior level
    course.
  • Technical University of Munich and Leibnitz
    Supercomputing Center Many CSE programs (i)
    BGCE, a Bavaria-wide MSc honors program (ii)
    IGSSE postgraduate school (iii) Center for
    Simulation Technology in Engineering (iv)
    Centre for Computational and Visual Data
    exploration (v) International CSE Master program
    multidisciplinary involving 7 departments also
    allows for industrial internship (iv) Software
    project promotes development of software for
    HPC/CSE as an educational goal (v) many, many
    other programs with other universities and
    industry.

48
Finding 3 EU and Asian Centers are attracting
more international students from all over the
world (including US)
  • Japan International Center for Young Scientists
    (Comp. Mat. Science Center Nat. Inst. Mat.
    Sc.) English, interdisciplinary, independent
    research, high salary, research grant support (5M
    yen/year). COE aimed at attracting international
    students. Below 120,000 international students
    enrolled in Japanese universities, PM wants to
    increase number to 300,000.
  • China 211 and 985 programs to build
    world-class universities. 200,000 international
    students from 188 countries came in 2007. Main
    donors Korea, Japan, US, Vietnam, Thailand
  • King Abdullah University of Science and
    Technology (KAUST) recruiting computational
    scientists and engineers at all levels,
    attracting best and brightest from Middle East,
    India and China.
  • Australia targeting Malaysia and Taiwan

49
Finding 3 EU and Asian Centers are attracting
more international students from all over the
world (including US)
  • CBS (BioCentrum-DTU) The internet courses are
    used to attract international students (cost 20
    more effort but bring lots of money, always
    oversubscribed).
  • CIMNE (Barcelona) (i) introduced an
    international course for masters in computational
    mechanics for non-European students. This is 1st
    year with 30 students. Four universities involved
    in this course (Barcelona, Stuttgart, Swansea and
    Nantes). (ii) Web environment for distance
    learning, also hosting a Master Course in
    Numerical methods in Engineering and other
    postgraduate courses. (iii) the classrooms
    physical spaces for cooperation in education,
    research and technology located in Barcelona,
    Spain, Mexico, Argentina, Colombia, Cuba, Chile,
    Brazil, Venezuela and Iran.
  • ETH Zurich number of international students has
    increased dramatically (Asian, Russian).
  • Vrije University Amsterdam 50 graduate students
    come from outside the Netherlands (mainly Eastern
    Europe).
  • LRZ in TUM Munich 80 SBES students in MSc
    programs come from abroad Near East, Asia,
    Eastern Europe, Central and South America.
  • United Kingdom ranks 2nd in world (after US) in
    attracting international students
  • Spain, Germany and Italy among others are
    capturing more and more of the latin american
    student market, which has shifted its traditional
    preference for the US in favor of Europe.

50
Finding 4 Pitfall of interdisciplinary
education breadth vs depth
  • Educational breadth comes at the expense of
    educational depth. e.g., in ETH Zurich the CSE
    faculty choose physics or chemistry students when
    dealing with research issues and CS majors for
    software development. General feeling that CSE
    students can spend too much time on the format
    of the program, without really thinking the
    underlying science beneath.
  • To solve grand challenges in a field, solid
    knowledge of core discipline is crucial.
  • Appropriate evaluation of scientific performance
    difficult to come up with credit assignation in
    an interdisciplinary endeavor. Also, hidden
    innovation phenomena (who gets credit when code
    is run by other than author).

51
Finding 5 Demand exceeds supply academia vs
industry
  • Huge demand for qualified SBES students who get
    hired immediately after MSc, dont go into PhDs.
    Good to maintain a dynamical market force but
    academia would like to see more students that
    continue a tradition of free research.
  • Pharmaceutical, chemical, oil, (micro)electronics,
    IT, communications, software companies
    automotive and aerospace engineering finance,
    insurance, environmental institutions, etc.

52
Finding 6 Inadequate education training
threatens global advances in SBES a
worldwide concern
  • Insufficient exposure to computational science
    engineering and underlying core subjects at high
    school and undergraduate level, particularly in
    the US
  • Increased topical specialization beginning with
    graduate school
  • Insufficient training in HPC an educational
    gap
  • Gap b/t domain science courses and CS courses
    insufficient continued learning opportunities
    related to programming for performance
  • Most students use codes as black boxes who will
    be innovators?
  • Exception pockets of excellence, ie, TUM,
    Stuttgart, Karlsruhe
  • No real training in software engineering for
    sustainable codes
  • Little training in Uncertainty Quantification,
    Validation Verification, risk assessment
    decision making

53
Education and Training are crucialNext-generatio
n Architectures and Algorithms
  • Finding 1 The many orders-of-magnitude in
    speedup required to make significant progress in
    many disciplines will come from a combination of
    synergistic advances in hardware, algorithms, and
    software, and thus investment and progress in one
    will not pay off without concomitant investments
    in the other two.
  • Finding 2 The US leads both in computer
    architectures (multicores, special-purpose
    processors, interconnects) and applied algorithms
    (e.g., ScaLAPACK, PETSC), but aggressive new
    initiatives around the world may undermine this
    position.
  • At present the EU leads the US in theoretical
    algorithm development.
  • Finding 3 The US leads in the development of
    next-generation supercomputers, but Japan,
    Germany committed, and China now investing in
    supercomputing infrastructure.

C. Sagui and S.C. Glotzer
SIAM, CSE09
www.wtec.org/sbes
54
Education and Training are crucialScientific
and Engineering software developments
  • Finding 1 Around the world, SBES relies on
    leading edge (supercomputer class) software used
    for the most challenging HPC applications,
    mid-range computing used by most scientists and
    engineers, and everything in between.
  • Finding 2 Software development leadership in
    many SBES disciplines remains largely in US
    hands, but in an increasing number of areas it
    has passed to foreign rivals, with Europe being
    particularly resurgent in software for mid-range
    computing, and Japan particularly strong on
    high-end supercomputer applications. In some
    cases, this leaves the US without access to
    critical scientific software.
  • Finding 3 The greatest threats to US leadership
    in SBES come from the lack of reward,
    recognition and support concomitant with the long
    development times and modest numbers of
    publications that go hand-in-hand with software
    development the steady erosion of support for
    first rate, excellence-based single investigator
    or small-group research in the US and the
    inadequate training of todays computational
    science and engineering students the would-be
    scientific software developers of tomorrow..

C. Sagui and S.C. Glotzer
SIAM, CSE09
www.wtec.org/sbes
55
Opportunities for the US to gain or reinforce
lead in SBES
  • Finding 1 There are clear and urgent
    opportunities for industry-driven partnerships
    with universities and national laboratories to
    hardwire scientific discovery to engineering
    innovation through SBES.
  • This would lead to new and better products, as
    well as development savings both financially and
    in terms of time.
  • National Academies report on Integrated
    Computational Materials Engineering (ICME), which
    found a reduction in development time from 10-20
    yrs to 2-3 yrs with a concomitant return on
    investment of 31 to 91.

www.wtec.org/sbes
56
Opportunities for the US to gain or reinforce
lead in SBES
  • Finding 2 There is a clear and urgent
    opportunity for new mechanisms for supporting
    SBES RD.
  • Support and reward for long-term development of
    algorithms, middleware, software, code
    maintenance and interoperability.
  • Although scientific advances achieved through the
    use of a large complex code is highly lauded,
    the development of the code itself often goes
    unrewarded.
  • Community code development projects are much
    stronger within the EU than the US, with national
    strategies and long-term support.
  • investment in math, software, middleware
    development always lags behind investment in
    hardware

www.wtec.org/sbes
57
Opportunities for the US to gain or reinforce
lead in SBES
  • Finding 3 There is a clear and urgent
    opportunity for a new, modern approach to
    educating and training the next generation of
    researchers in high performance computing for
    scientific discovery and engineering innovation.
  • Must teach fundamentals, tools, programming for
    performance, verification and validation,
    uncertainty quantification, risk analysis and
    decision making, and programming the next
    generation of massively multicore architectures.
    Also, students must gain deep knowledge of their
    core discipline.

58
For more information and final reportwww.wtec.or
g/sbes
59
(No Transcript)
60
Education and Training WTEC bibliometrics study
  • The growth of number of publications in SBES
    worldwide is double the number of all SE
    publications (5 vs 2.5).
  • In 2007, US dominated the world SBES output at
    27, but China moved 2nd place at (13).
  • EUR-12 have larger SBES output than US, with
    difference increasing over time.

C. Sagui and S.C. Glotzer
SIAM, CSE09
www.wtec.org/sbes
61
Threats to US leadership in SBES
  • We found healthy levels of SBES funding for
    company-internal projects, underscoring
    industrys recognition of the cost-effectiveness
    and timeliness of SBES research.
  • The mismatch vis a vis the public-sectors
    investment level in SBES hinders workforce
    development.
  • We saw many examples of companies (including US
    auto and chemical companies) working with EU
    groups rather than US groups for better IP
    agreements.

C. Sagui and S.C. Glotzer
SIAM, CSE09
www.wtec.org/sbes
62
Drivers and barriers for HPC usage in
industryUS Council on Competitiveness Report,
2008
  • Hurdles There are three systemic barriers to
    HPC 1) Lack of application software, 2) access
    to talent, 3) Cost constraints (capital,
    software, expertise).
  • Most of firms revealed they have important
    problems they can not solve on their desktop
    systems. Over 60 of firms would be willing to
    pay outside organizations (non-profits,
    engineering services companies, or major
    universities) for realizing the benefits of HPC.
  • The survey implications are sobering critical
    U.S. supply chains and the leadership of many
    U.S. industries may be at risk if more companies
    do not embrace modeling and simulation with HPC.

C. Sagui and S.C. Glotzer
SIAM, CSE09
www.wtec.org/sbes
63
Key Study Findings Major Thematic Areas
www.wtec.org/sbes
C. Sagui and S.C. Glotzer
64
Key Findings Life Sciences Medicine
  1. Predictive biosimulation is here.
  2. Pan-SBES synergy argues for a focused investment
    of SBES as a discipline.
  3. Worldwide SBES capabilities in life sciences and
    medicine are threatened by lack of sustained
    investment and loss of human resources.

65
Key Findings Materials
  1. Computational MSE is changing how new materials
    are discovered, developed, and applied, from the
    macroscale to the nanoscale.
  2. World-class research exists in all areas of
    materials simulation in the US, EU, and Asia the
    US leads in some, but not all, of the most
    strategic of these.
  3. The US ability to innovate and develop the most
    advanced materials simulation codes and tools in
    strategic areas is eroding.

66
Key Findings Energy Sustainability
  1. In the area of transportation fuels, SBES is
    critical to stretch the supply and find other
    sources.
  2. In the discovery and innovation of alternative
    energy sources including biofuels, batteries,
    solar, wind, nuclear SBES is critical for the
    discovery and design of new materials and
    processes.
  3. Petascale computing will allow unprecedented
    breakthroughs in sustainability and the
    simulation of ultra-large-scale sustainable
    systems, from ecosystems to power grids to whole
    societies.

67
Key Study Findings Cross-Cutting Issues
www.wtec.org/sbes
C. Sagui and S.C. Glotzer
68
Key Findings Next-generation Architectures and
Algorithms
  • Finding 1 The many orders-of-magnitude in
    speedup required to make significant progress in
    many disciplines will come from a combination of
    synergistic advances in hardware, algorithms, and
    software, and thus investment and progress in one
    will not pay off without concomitant investments
    in the other two.

69
Key Findings Next-generation Architectures and
Algorithms
  • Finding 2 The US leads both in computer
    architectures (multicores, special-purpose
    processors, interconnects) and applied algorithms
    (e.g., ScaLAPACK, PETSC), but aggressive new
    initiatives around the world may undermine this
    position.
  • Already, the EU leads the US in theoretical
    algorithm development, and has for some time.
  • Finding 3 The US leads in the development of
    next-generation supercomputers, but Japan,
    Germany committed, and China now investing in
    supercomputing infrastructure.

70
European Initiatives
  • A new European initiative called Partnership for
    Advanced Computing in Europe (PRACE) has been
    formed based on the infrastructure roadmap
    outlined in the 2006 report of the European
    Strategy Forum for Research Infrastructures
    (ESFRI 2006). This roadmap involves 15 different
    countries and aims to install five petascale
    systems around Europe beginning in 2009 (Tier-0),
    in addition to national high-performance
    computing (HPC) facilities and regional centers
    (Tiers 1 and 2, respectively). The estimated
    construction cost is 400 million, with running
    costs estimated at about 100200 million per
    year. The overall goal of the PRACE initiative is
    to prepare a European structure to fund and
    operate a permanent Tier-0 infrastructure and to
    promote European presence and competitiveness in
    HPC. Germany and France appear to be the leading
    countries.

71
European Initiatives
  • Recently, several organizations and companies,
    including Bull, CEA, the German National High
    Performance Computing Center (HLRS), Intel, and
    Quadrics, announced the creation of the TALOS
    alliance (http//www.talos.org/) to accelerate
    the development in Europe of new-generation HPC
    solutions for large-scale computing systems. In
    addition, in 2004 eleven leading European
    national supercomputing centers formed a
    consortium, DEISA, to operate a continent-wide
    distributed supercomputing network. Similar to
    TeraGrid in the United States, the DEISA grid
    (http//www.deisa.eu) in Europe connects most of
    Europes supercomputing centers with a mix of
    1-gigabit and 10-gigabit lines.

72
Key Findings Scientific Engineering Software
Development
  • Finding 1 Around the world, SBES relies on
    leading edge (supercomputer class) software used
    for the most challenging HPC applications,
    mid-range computing used by most scientists and
    engineers, and everything in between.

73
Key Findings Scientific Engineering Software
Development
  • Finding 2 Software development leadership in
    many SBES disciplines remains largely in US
    hands, but in an increasing number of areas it
    has passed to foreign rivals, with Europe being
    particularly resurgent in software for mid-range
    computing, and Japan particularly strong on
    high-end supercomputer applications. In some
    cases, this leaves the US without access to
    critical scientific software.

74
Key Findings Scientific Engineering Software
Development
  • Finding 3 The greatest threats to US leadership
    in SBES come from the lack of reward,
    recognition and support concomitant with the long
    development times and modest numbers of
    publications that go hand-in-hand with software
    development the steady erosion of support for
    first rate, excellence-based single investigator
    or small-group research in the US and the
    inadequate training of todays computational
    science and engineering students the would-be
    scientific software developers of tomorrow.

75
Key Findings Multiscale Modeling and Simulation
  • Finding 2 The lack of code interoperability is
    a major impediment to industrys ability to link
    single-scale codes into a multiscale framework.
  • Finding 3 Although U.S. on par with Japan and
    Europe, MMS is diffuse, lacking focus and
    integration, and federal agencies have not
    traditionally supported the development of codes
    that can be distributed, supported, and
    successfully used by others.
  • Contrast with Japan and Europe, where large,
    interdisciplinary teams are supported long term
    to distribute codes either in open-source or
    commercial form.

76
Key Findings Engineering Simulation
  • Finding 1 Software and data interoperability,
    visualization, and algorithms that outlast
    hardware obstruct more effective use of
    engineering simulation.
  • Finding 2 Links between physical and system
    level simulations remain weak. There is little
    evidence of atom-to-enterprise models that are
    coupled tightly with process and device models
    and thus an absence of multi-scale SBES to
    inform strategic decision-making directions.

77
Key Findings Engineering Simulation
  • Finding 3 Although US academia and industry are,
    on the whole, ahead (marginally) of their
    European and Asian counterparts in the use of
    engineering simulation, pockets of excellence
    exist in Europe and Asia that are more advanced
    than US groups, and Europe is leading in training
    the next generation of engineering simulation
    experts.

78
Key Findings Validation, Verification
Uncertainty Quantification
  • Finding 1 Overall, the United States leads the
    research efforts today, at least in terms of
    volume, in quantifying uncertainty however,
    there are similar recent initiatives in Europe.

79
Key Findings Validation, Verification
Uncertainty Quantification
  • Finding 2 Although the U.S. DOD and DOE are been
    leaders in VV and UQ efforts, they have been
    limited primarily to high-level systems
    engineering and computational physics
    mechanics, with most of the mathematical
    developments occurring in universities by small
    numbers of researchers. In contrast, several
    large European initiatives stress UQ-related
    activities.
  • Finding 3 Existing graduate level curricula,
    worldwide, do not teach stochastic modeling and
    simulation in any systematic way.

80
Key Findings Big Data, Visualization, and
Data-Driven Simulation
  • Finding 1 The biological sciences and the
    particle physics communities are pushing the
    envelope in large-scale data management and
    visualization methods. In contrast, the chemical
    and material science communities lag in
    prioritization of investments in data
    infrastructure.
  • Bio appreciates importance of integrated,
    community-wide infrastructure for massive amounts
    of data, data provenance, heterogeneous data,
    analysis of data and network inference from data.
    Great opportunities for the chemical and
    materials communities to move in a similar
    direction, with the promise of huge impacts on
    the manufacturing sector.

81
Key Findings Big Data, Visualization, and
Data-Driven Simulation
  • Finding 2 Industry is significantly ahead of
    academia with respect to data management
    infrastructure, supply chain, and workflow.

82
Key Findings Big Data, Visualization, and
Data-Driven Simulation
  • Most universities lack campus-wide strategy for
    big data.
  • Widening gap between the data infrastructure
    needs of the current generation of students and
    the campus IT infrastructure.
  • Industry active in consortia to promote open
    standards for data exchange a recognition that
    SBES is not a series of point solutions but
    integrated set of tools that form a workflow
    engine.
  • Companies in highly regulated industries, e.g.,
    biotechnology and pharmaceutical companies, are
    also exploring open standards and data exchange
    to expedite the regulatory review processes for
    new products.

83
Key Findings Big Data, Visualization, and
Data-Driven Simulation
  • Finding 3 Big data and visualization
    capabilities are inextricably linked, and the
    coming data tsunami made possible by petascale
    computing will require more extreme visualization
    capabilities than are currently available, as
    well as appropriately trained students who are
    adept with data infrastructure issues.
  • Finding 4 Big data, visualization and dynamic
    data-driven simulations are crucial technology
    elements in grand challenges, including
    production of transportation fuels from the last
    remaining giant oil fields.

84
Inadequate education training threatens global
advances in SBES a worldwide concern
  • Insufficient exposure to computational science
    engineering and underlying core subjects at high
    school and undergraduate level
  • Increased topical specialization beginning with
    graduate school
  • Insufficient training in HPC an educational
    gap
  • Gap b/t domain science courses and CS courses
    insufficient continued learning opportunities
    related to programming for performance
  • Major worry for multicore/gpu architectures in US
  • Students use codes as black boxes who will be
    innovators?
  • No real training in software engineering for
    sustainable codes
  • Little training in UQ, VV, risk assessment
    decision making
  • Necessary for atoms to enterprise US lead slim

S.C. Glotzer 01/29/09
MASI Conference, Helsinki, Finland
www.wtec.org/sbes
85
Key Findings Education Training
  • Finding Continued progress and U.S. leadership
    in SBES and the disciplines it supports are at
    great risk due to a profound and growing scarcity
    of appropriately trained students with the
    knowledge and skills needed to be the next
    generation of SBES innovators.
  • Current background training is insufficient.
  • The U.S. lead in many areas is decreasing across
    all SE indicators
  • U.S. doctorates in SE lt EU or Asia.
  • Fierce competition for international recruiting.
  • New interdisciplinary education programs in EU

86
Opportunities for the US to gain or reinforce
lead in SBES
www.wtec.org/sbes
C. Sagui and S.C. Glotzer
87
Opportunities for the US to gain or reinforce
lead in SBES
  • Finding 1 There are clear and urgent
    opportunities for industry-driven partnerships
    with universities and national laboratories to
    hardwire scientific discovery to engineering
    innovation through SBES.
  • This would lead to new and better products, as
    well as development savings both financially and
    in terms of time.
  • National Academies report on Integrated
    Computational Materials Engineering (ICME), which
    found a reduction in development time from 10-20
    yrs to 2-3 yrs with a concomitant return on
    investment of 31 to 91.

88
Opportunities for the US to gain or reinforce
lead in SBES
  • Finding 2 There is a clear and urgent
    opportunity for new mechanisms for supporting
    SBES RD.
  • Support and reward for long-term development of
    algorithms, middleware, software, code
    maintenance and interoperability.
  • Although scientific advances achieved through the
    use of a large complex code is highly lauded,
    the development of the code itself often goes
    unrewarded.
  • Community code development projects are much
    stronger within the EU than the US, with national
    strategies and long-term support.
  • investment in math, software, middleware
    development always lags behind investment in
    hardware

89
Opportunities for the US to gain or reinforce
lead in SBES
  • Finding 3 There is a clear and urgent
    opportunity for a new, modern approach to
    educating and training the next generation of
    researchers in high performance computing for
    scientific discovery and engineering innovation.
  • Must teach fundamentals, tools, programming for
    performance, verification and validation,
    uncertainty quantification, risk analysis and
    decision making, and programming the next
    generation of massively multicore architectures.
    Also, students must gain deep knowledge of their
    core discipline.

90
For more information and final reportwww.wtec.or
g/sbes
C. Sagui and S.C. Glotzer
SIAM, CSE09
www.wtec.org/sbes
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