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siam-sagui-glotzer_notary bond

VIEWS: 12 PAGES: 77

									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
                www.wtec.org/sbes         SIAM, CSE09
                    Simulation-Based
                  Engineering & Science

     SBE&S involves the use of computer
         modeling and simulation to solve
         mathematical formulations of physical
         models of engineered and natural systems
     SBE&S – or computational science &
         engineering – is an established (though not
         mature) field.

C. Sagui and S. Glotzer   www.wtec.org/sbes       SIAM, CSE09
                            SBE&S: Why now?


 A tipping point in SBE&S
   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




C. Sagui and S.C. Glotzer      www.wtec.org/sbes     SIAM, CSE09
                          SBE&S: Why now?


 A tipping point in SBE&S
   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 SBE&S,
     and from anywhere.
   “Flattening world” of computer simulation that will
     continue to flatten - everyone can do it.



C. Sagui and S. Glotzer      www.wtec.org/sbes     SIAM, CSE09
                            SBE&S: Why now?


 A tipping point in SBE&S
   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.


C. Sagui and S.C. Glotzer      www.wtec.org/sbes      SIAM, CSE09
                            SBE&S: Why now?


 A tipping point in SBE&S
   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.
C. Sagui and S.C. Glotzer       www.wtec.org/sbes                      SIAM, CSE09
                            SBE&S: 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.



C. Sagui and S.C. Glotzer       www.wtec.org/sbes        SIAM, CSE09
           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 SBE&S

   & many previous reports on
    computational science

           http://www.nsf.gov/pubs/reports/sbes_final_report.pdf
  WTEC SBE&S Study Sponsors


 To inform program managers in U.S. research agencies
  and decision makers of the status, trends and activity
  levels in SBE&S 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 SIAM, CSE09
     Overall Scope & Objectives of
      WTEC International Study

     Study designed to:
          Gather information on the worldwide status and
              trends of SBE&S 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

C. Sagui and S.C. Glotzer        www.wtec.org/sbes                SIAM, CSE09
                            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
C. Sagui and S.C. Glotzer      www.wtec.org/sbes                  SIAM, CSE09
         The SBE&S Study Team


        Panelists                            Advisors

Sharon Glotzer (Chair), U Michigan   Tomas de la Rubia, LLNL
Sangtae Kim, NAE (Vice-chair),       Jack Dongarra, (NAE) UTK/ORNL
  Purdue                             James Duderstadt (NAE), U
Peter Cummings, Vanderbilt/ORNL         Michigan
Abhi Deshmukh, Texas A&M             David Shaw, D.E. Shaw Research
Martin Head-Gordon, UC Berkeley      Gilbert Omenn (IOM), U Michigan
George Karniadakis, Brown U          J. Tinsley Oden (NAE), UT Austin
Linda Petzold, (NAE) UC Santa        Marty Wortman, Texas A&M
   Barbara
Celeste Sagui, NC State U
Matsunoba Shinozuko, (NAE) UC
             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
C. Sagui and S.C. Glotzer   www.wtec.org/sbes           SIAM, CSE09
                       Major Trends in
                      SBE&S Research


                                 www.wtec.org/sbes

C. Sagui and S.C. Glotzer
 Life sciences & medicine, materials, and
  energy & sustainability are among most
likely sectors to be transformed by SBE&S

 SBE&S is changing the way disease is treated, the way
     surgery is performed and patients are rehabilitated, the
     way we understand the brain

 SBE&S 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)

 SBE&S is aiding in the recovery of untapped oil, the
     discovery & utilization of new energy sources, and the
     way we design sustainable infrastructures
C. Sagui and S.C. Glotzer   www.wtec.org/sbes                   IAM, CSE09
       Findings: Top Four
Major Trends in SBE&S Research

  1. Data-intensive applications (esp Switzerland and Japan)
       1.     Integration of (real-time) experimental and observational data with
              modeling and simulation to expedite discovery and engineering
              solutions
  2. Millisecond timescales for proteins and other complex
     matter with molecular resolution
  3. Science-based engineering simulations (US slight lead)
       1.     Increased fidelity through inclusion of physics and chemistry
  4. Multicore for petascale and beyond: not just faster time to
         solution - increased problem complexity
       1.     Cheap GPUs today give up to 200x speed up on hundreds of
              apps!
C. Sagui and S.C. Glotzer       www.wtec.org/sbes                     SIAM, CSE09
             Threats to
          United States
   Leadership in SBE&S


                            www.wtec.org/sbes

C. Sagui and S.C. Glotzer              SIAM, CSE09
    Some general trends: R&D
            “map”




Figure from the council on Competitiveness Competitiveness Index: Where
America stands (2007). Data from Main Science and Technology Indicators
                           2006 (OECD 2006).
US share of global output in S&T




 Figure from the council on Competitiveness Competitiveness Index: Where America
 stands (2007). Data from Main Science and Technology Indicators 2006 (OECD
 2006); NSF’s Science and Engineering Indicators (NSB 2006), and the U.S. Patent
 and Trademark Office.
Threats to US leadership in SBE&S
        Education 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.




C. Sagui and S.C. Glotzer   www.wtec.org/sbes      SIAM, CSE09
               Threats to US leadership
                      in SBE&S

 Top 500 list: US at top today. But Japan, France, Germany
   have world-class resources, faculty and students and are
   committed to HPC/SBE&S for long haul.
     Japan has an industry-university-govt roadmap out to 2025
      (exascale)
     Germany investing nearly US$1B in new HPC push, also with EU
     Cheap to start up, hire in SBE&S (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.

C. Sagui and S.C. Glotzer   www.wtec.org/sbes                    SIAM, CSE09
Threats to US leadership in SBE&S
        Education Impacts

 Finding 2: A persistent pattern of subcritical funding
    overall for SBE&S threatens US leadership and
    continued needed advances amidst a recent surge of
    strategic investments in SBE&S 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.


C. Sagui and S.C. Glotzer   www.wtec.org/sbes       SIAM, CSE09
               Threats to US leadership
                      in SBE&S

 Finding 3: Inadequate education and training of the
    next generation of computational scientists threatens
    global as well as US growth of SBE&S. This is
    particularly urgent for the US, since such a small
    percentage of its youths go into S&E.




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




    S&E articles and citations in all fields. From Science and Engineering Indicators 2008
            Education and Training:
               some statistics
 US has been surpassed in number of PhDs in S&E




    Number of PhDs earned in Europe, Asia and North America (2004). From Science and

                        Engineering Indicators 2008 (NSB 2008).
            Education and Training:
               some statistics
 Left: Foreign students enrolled in tertiary education, 2004. Right:
  S&E doctoral degrees earned by foreign students




                                                            S&E Indicators


                                                                (2008)
Education and Training:
   some statistics

       Academic R&D share of all R&D, for
       selected countries (S&E Indicators, 2008)
Education and Training:
   some statistics

             Natural Sciences and
             Engineering degrees per
             hundred 24-year olds, by
             country (S&E Indicators, 2008)
Education and Training:
   some statistics

              S&E postdoctoral students at
               US universities, by citizenship
               (S&E Indicators, 2008)
              Percentage of visa post-docs:
              -Biological Sciences: 59%
              -Computer Sciences: 60%
              -Engineering: 66%
              -Physical Sciences: 64%
                            Education and
                                 Training:
                             Key Findings


                                     www.wtec.org/sbes

C. Sagui and S.C. Glotzer
    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 S&E (KAUST university, with $80B endowment)

   Increased China and India presence in scientific simulation software R&D and SBE&S 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 R&D 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 SBE&S and for 2000 students/year to study abroad.
    Finding 1: (a) Increasing Asian leadership due to
    funding allocation and industrial participation in
                        education



   China not yet a strong US competitor, but SBE&S “footprint” changing rapidly
      China contributes 13% of the world’s output in simulation papers, second to US at
        27% and growing (but publish in <1st 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
       China’s S&T 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
           >211 Fund: US$1B/year, all projects must have integrated simulation component
    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 (US$100M), 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 SBE&S 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
  SBE&S (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 SBE&S (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.
  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
     Finding 2: New centers and programs for
     education and training in SBE&S ––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 50:50 students onsite:internet. 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.
 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
 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% SBE&S 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.
   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).
          Finding 5: Demand exceeds supply:
                 academia vs industry




 Huge demand for qualified SBE&S students who get hired
  immediately after MSc, don’t 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.
             Finding 6: Inadequate education & training
               threatens global advances in SBE&S –
                        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



 C. Sagui and S.C. Glotzer     www.wtec.org/sbes                         SIAM, CSE09
             Education and Training are crucial:
        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.

   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
    C. Sagui and S.C. Glotzer www.wtec.org/sbes                  SIAM, CSE09
               Education and Training are crucial:
       Scientific and Engineering software developments



    Finding 1: Around the world, SBE&S 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 SBE&S 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 SBE&S 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 today’s
     computational science and engineering students – the would-be scientific software
     developers of tomorrow..
    C. Sagui and S.C. Glotzer     www.wtec.org/sbes                          SIAM, CSE09
   Opportunities for the US to gain
     or reinforce lead in SBE&S


 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 SBE&S.
   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 3:1 to 9:1.    www.wtec.org/sbes
   Opportunities for the US to gain
     or reinforce lead in SBE&S

 Finding 2: There is a clear and urgent opportunity for
  new mechanisms for supporting SBE&S R&D.
   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
                       www.wtec.org/sbes
   Opportunities for the US to gain
     or reinforce lead in SBE&S

 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.
       For more information
         and final report

       www.wtec.org/sbes


C. Sagui and S.C. Glotzer   www.wtec.org/sbes   SIAM, CSE09
               Education and Training:
              WTEC bibliometrics study

 The growth of number of publications in SBE&S worldwide
    is double the number of all S&E publications (5% vs 2.5%).

 In 2007, US dominated the world SBE&S output at 27%, but
    China moved 2nd place at (13%).

 EUR-12 have larger SBE&S output than US, with difference
    increasing over time.




C. Sagui and S.C. Glotzer   www.wtec.org/sbes          SIAM, CSE09
              Threats to US leadership in
                        SBE&S


 We found healthy levels of SBE&S funding for company-
    internal projects, underscoring industry’s recognition of the
    cost-effectiveness and timeliness of SBE&S research.

 The mismatch vis a vis the public-sector’s investment level
    in SBE&S 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   www.wtec.org/sbes            SIAM, CSE09
                       Drivers and barriers for
                       HPC usage in industry
                US 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
  C. Sagui and S.C. Glotzer   www.wtec.org/sbes              SIAM, CSE09
    Key Study Findings:
        Major Thematic
                 Areas


                            www.wtec.org/sbes

C. Sagui and S.C. Glotzer
                    Key Findings:
              Life Sciences & Medicine

1. Predictive biosimulation is here.


2. Pan-SBE&S synergy argues for a focused investment
    of SBE&S as a discipline.

3. Worldwide SBE&S capabilities in life sciences and
    medicine are threatened by lack of sustained
    investment and loss of human resources.


C. Sagui and S.C. Glotzer   www.wtec.org/sbes      SIAM, CSE09
                            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.
C. Sagui and S.C. Glotzer     www.wtec.org/sbes      SIAM, CE09
                        Key Findings:
                    Energy & Sustainability

1. In the area of transportation fuels, SBE&S 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 – SBE&S 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.
  C. Sagui and S.C. Glotzer   www.wtec.org/sbes      SIAM, CSE09
  Key Study Findings:
 Cross-Cutting Issues


                            www.wtec.org/sbes

C. Sagui and S.C. Glotzer
              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.




 C. Sagui and S.C. Glotzer   www.wtec.org/sbes     SIAM, CSE09
              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.
 C. Sagui and S.C. Glotzer    www.wtec.org/sbes                  SIAM, CSE09
                          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 €100–200 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.




  C. Sagui and S.C. Glotzer                                              SIAM, CSE09
                          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
   Europe’s supercomputing centers with a mix of 1-gigabit and 10-gigabit lines.




  C. Sagui and S.C. Glotzer                                            SIAM, CSE09
                       Key Findings:
                  Scientific & Engineering
                  Software Development


 Finding 1: Around the world, SBE&S 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.




 C. Sagui and S.C. Glotzer   www.wtec.org/sbes   SIAM, CSE09
                       Key Findings:
                  Scientific & Engineering
                  Software Development

 Finding 2: Software development leadership in many
   SBE&S 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.


 C. Sagui and S.C. Glotzer   www.wtec.org/sbes    SIAM, CSE09
                       Key Findings:
                  Scientific & Engineering
                  Software Development
 Finding 3: The greatest threats to US leadership in
  SBE&S 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 today’s computational science and
  engineering students – the would-be scientific software
  developers of tomorrow.
 C. Sagui and S.C. Glotzer   www.wtec.org/sbes     SIAM, CSE09
              Key Findings:
         Multiscale Modeling and
                Simulation
 Finding 2: The lack of code interoperability is a major
  impediment to industry’s 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.
                       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 SBE&S to inform strategic decision-making
  directions.

 C. Sagui and S.C. Glotzer   www.wtec.org/sbes     SIAM, CSE09
                       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.



 C. Sagui and S.C. Glotzer   www.wtec.org/sbes    SIAM, CSE09
              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.




                       www.wtec.org/sbes
              Key Findings:
         Validation, Verification &
        Uncertainty Quantification
 Finding 2: Although the U.S. DOD and DOE are been
  leaders in V&V 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.
                      www.wtec.org/sbes
              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.

                            www.wtec.org/sbes
             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.




                       www.wtec.org/sbes
           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 SBE&S 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
                        exchange
  standards and data www.wtec.org/sbes to expedite the regulatory
             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.
                       www.wtec.org/sbes
    Inadequate education & training
threatens global advances in SBE&S –
         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 sustainableFinland
 S.C. Glotzer 01/29/09  www.wtec.org/sbes   MASI Conference, Helsinki,
  Opportunities for the
         US to gain or
     reinforce lead in
               SBE&S


                            www.wtec.org/sbes

C. Sagui and S.C. Glotzer
   Opportunities for the US to gain
     or reinforce lead in SBE&S


 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 SBE&S.
   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 3:1 to 9:1.    www.wtec.org/sbes
   Opportunities for the US to gain
     or reinforce lead in SBE&S

 Finding 2: There is a clear and urgent opportunity for
  new mechanisms for supporting SBE&S R&D.
   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
                       www.wtec.org/sbes
   Opportunities for the US to gain
     or reinforce lead in SBE&S

 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.
       For more information
         and final report

       www.wtec.org/sbes


C. Sagui and S.C. Glotzer   www.wtec.org/sbes   SIAM, CSE09

								
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