# Presentation: 188847

## Computing and Computational Sciences

**Presented at**
- Spring'03 Workshop
- Research Alliance for Minorities
**by**
- Thomas Zacharia
**Associate Laboratory Director**
**Oak Ridge National Laboratory**
**May 20, 2003**
**Oak Ridge, Tennessee**

**Notes:**
Welcome to Oak Ridge National Laboratory
ORNL today: History (60th anniversary), facts and figures
The partnership between UT and Battelle
The UT-ORNL connection
Battelle’s 60-year connection to DOE
UT-Battelle partnerships: with DOE; with ORAU and the 6 core universities; with the State of Tennessee; and with local/regional economic development organizations
UT-Battelle’s management approach: simultaneous excellence
Our S&T agenda, followed by a slide on each of 6 major initiatives (emphasizing role of HPC in each one), plus a slide on user facilities
Our Operations and ES&H agenda, followed by a slide on modernization
Our community service agenda, followed by a slide on tech transfer and economic development
Questions

## http://www.csm.ornl.gov/Internships/

- “The Research Alliance for Minorities (RAM) Program is based on the belief that national laboratories and universities, working hand in hand, offer the best opportunity to make a real impact on the quality of a diverse workforce.”

**Program sponsored by the Mathematical, Information and Computational Sciences (MICS) Division of the Office of Advanced Scientific Computing Research, U.S. Department of Energy**

## Goals

- Short Term
- Increase number of underrepresented minorities (African American, Hispanic American, Native American and women) who pursue degrees in science, mathematics, engineering, and technology
- Long Term
- Increase number of underrepresented individuals with advanced degrees in science, mathematics, and engineering in the workforce
**http://www.csm.ornl.gov/Internships/RAM**

## Oak Ridge National Laboratory

**DOE’s largest multiprogram****science laboratory**
**Nation’s largest energy ****R&D laboratory**
**Nation’s largest****concentration of open****source materials research**
**World-class computing facilities**
**Building the $1.4 billion ****Spallation Neutron Source**
**$300 million modernization program in progress**
**$1 billion budget**
**3800 employees**
**3000 research guests annually**

**Notes:**
We are celebrating our 60th anniversary this year. During World War II, Clinton Laboratories (as it was then known) was a pilot plant for the production and chemical recovery of plutonium. It also served as a training facility for the technical personnel who went on to operate the plutonium production plant at Hanford, Washington. 
Once World War II ended, the question of what to do with the scientific and technical expertise and facilities that had been assembled for the Manhattan Project was answered by creating national laboratories. ORNL is the oldest national laboratory still at its original location, and the only national lab in the Southeast. 
While 80% of our budget comes from DOE, we also do work for other customers – the Department of Defense, NASA, the Nuclear Regulatory Commission, and other federal agencies, plus other public and private sector entities.  

## UT-Battelle, LLC

**An ORNL partner since 1946**
**State-funded Science Alliance  started in 1982, to build  programs with ORNL**
**Now 25 joint faculty with ORNL**
**Shared research in many areas **
**Joint institutes in nuclear physics, biology, energy and environment, computational sciences, neutron sciences**

**University of Tennessee**** **

**A 60-year relationship with ****DOE and its predecessors**
**Develops and deploys technology worldwide**
**Manages or co-manages ****ORNL (with UT), Brookhaven (with SUNY****–****Stony Brook), ****NREL (with MRI), and Pacific Northwest National Laboratory**** **

**Battelle**** **

**A 50-50 partnership between UT and Battelle**

## We work with a variety of partners

**Prime Contract**

**Support 3019**
**Operations**

**Subcontract**

- State of Tennessee

**Manager of**
**Oak Ridge National Laboratory**

- Economic development organizations

**Community Reuse Organization of East Tennessee (CROET)**
**Tennessee Department of Economic and Community ****Development**
**Technology 2020**

**BWX**
**Technologies**
**(BWXT)**

**Oak Ridge Associated Universities (ORAU)**
**Duke**
**Florida State**
**Georgia Tech**
**North Carolina State**
**University of Virginia**
**Virginia Tech**

- National university
- community** **

**BWXT (Y-12)**
**Bechtel Jacobs (M&I)**
**Wackenhut (Security)**

- Site contractors

**Department of Energy**

**Notes:**
Oak Ridge Associated Universities (ORAU) and the six UT-Battelle “core” universities (all leading research universities) play a key role in the management of ORNL and in our research programs, through joint appointments, collaborative research, and educational opportunities (ORAU manages our education programs). 

## UT-Battelle’s management approach

**Excellence****in Community****Service**

**Excellence****in Laboratory****Operations/ES&H**

**Excellence in Science & Technology**

**Notes:**
Battelle uses this  management approach at all of the labs it manages for DOE.
S&T is why the nation supports national labs. 
Unless we are excellent in operations, the science does not get done.
And as a major community asset, we work hard at being a trusted and valued partner. 

## Integrated in Lab Agenda 

- Strategic Objective: Excellence in Science and Technology
- 	Lab Initiative: **University Partnerships**
- Increase collaboration between university faculty and ORNL research staff
- Deliver outstanding science
- Strategic Objective: Excellence in Community Service
- 	Lab Initiative: **Science and Mathematics Education**
- Increase educational experience and expertise
- Deliver outstanding community service

**http://home.ornl.gov/offices/strategic_planning/stratplan/labagenda/lab_agenda.htm**

## Integrated in Lab Agenda 

- Lab Initiative: Valuing Human Capital
- 	" ORNL will be regarded as an employer of choice in the region and in the research community where people can make a difference.
- 	We are committed to attracting, retaining, and motivating employees with the skills and talents necessary to enable the Laboratory to set the benchmark for "Excellence in Science and                     Technology."

**Notes:**
Lab Initiative: Valuing Human Capital
We are committed to the following actions: 

	Provide competitive salaries, benefits, and reward systems 

 	Attract, retain, and motivate a diverse work force with strategic skills to enable mission execution 

	Provide enhanced opportunities for employee growth and development 

	Create and administer progressive work-life programs that meet work force needs 

## Our Scienceand Technology Agenda

**Neutron****Science**

**Computing**

**Biology**

**Materials**

**Energy**

**Homeland/****National Security**

- Our Scienceand Technology Agenda

**Notes:**
Our S&T agenda:
At the bottom, four “discipline” thrusts – maintaining and enhancing our signature scientific strengths:
Neutron science: A key ORNL strength since the days of the Graphite Reactor. The "rose" is a large-cell (256-atom) model of the magnetic structure of INVAR, a disordered iron-nickel alloy. The ability to understand metallic magnetism in detail would enable significant advances in R&D on magnetic materials, which represent a multi-billion dollar industry. Neutron diffraction is the technique of choice for studying magnetism, and the SNS will provide an explanation for various magnetic phenomena in terms of the electronic structure of the material.
Materials: Also a fundamental ORNL strength. The ability to “see” and manipulate materials at the atomic and molecular scale, where we measure size in nanometers (equal to 1 billionth of a meter), will change the world in ways that we can’t even imagine yet. 
Biology: With the sequencing of the human genome and the genomes of other organisms, we are on the threshold of understanding the functioning of biological systems, from a single cell to a living creature to an ecosystem.
Computing: Now the “third leg” of science (with theory and experiment); modeling and simulation are increasingly important to understanding a range of “Grand Challenges” (climate change, protein folding, the physics of plasmas for fusion energy, the astrophysics of a supernova explosion, ...)
At the top, two “applications” thrusts – energy and national/homeland security

## Advanced scientific computing is critical to our science and technology goals

**Nanoscale science**

**Climate Change**

**National Security**

**Biology**

**Energy**

- Advanced scientific computing is critical to our science and technology goals

**DOE programs****require dramatic advances in simulation capabilities to meet mission goals**

**Notes:**
Computational simulation has long been a component of the research programs sponsored by the Office of Science.

## Develop
An interagency R&D roadmap for high-end computing core technologies
A federal high-end computing capacity and accessibility improvement plan
A discussion of issues (with recommendations where applicable) relating to federal procurement of high-end computing systems
Produce a coordinated, multi-year, interagency plan to guide future Federal investments in high-end computing for scientific R&D
“...Task Force recommendations will be considered in preparing the President’s budget for FY 2005 and beyond”
PITAC extended “...PITAC will help guide the administrations efforts to accelerate the development and adaptation of information technologies vital for American prosperity in the 21st century”

**An interagency R&D roadmap for ****high-end computing core technologies**
**A federal high-end computing capacity ****and accessibility improvement plan**
**A discussion of issues (with ****recommendations where applicable) ****relating to federal procurement ****of high-end computing systems**
**Produce a coordinated, multi-year, ****interagency plan to guide future ****Federal investments in high-end computing for scientific R&D**
**“...****Task Force recommendations will be considered in preparing the President’s budget for FY 2005 and beyond”**
**PITAC extended “...PITAC will help guide the administrations efforts to accelerate the development and adaptation of information technologies vital for American prosperity in the 21****st**** century”**

- Advanced scientific computing is an Administration priority for FY05

** **

- NSTC High-End Computing Revitalization Task Force
***Co-chairs:***** ****Alan Laub (DOE-SC), **
**John Grosh (DOD) **

## ORNL: DOE’s best opportunity for a high-end computing initiative

- ORNL: DOE’s best opportunity for a high-end computing initiative

- Center forComputational Sciences
**World-class facility on schedule****for summer occupancy**
**Internet 2/Abilene membership****enhances connectivity to academia**

- Next-generationCray X1 architecture
**First tutorial drew >100 participants**
**$14M in FY04 budget request **

- Leadership in math andcomputer science
**Robert Harrison: Fernbach Award**
**Common Component Architecture (CCA): one of top 10 DOE science achievements for 2002**

- Leadership in SciDAC
**Enabling scientific discovery in  biology, climate, fusion, materials**

**Notes:**
Internet 2/Abilene: Abilene is an advanced backbone network that supports development and deployment of advanced Internet applications by Internet2 universities through connection of regional network aggregation points, called gigaPoPs. 
Cray X1: We expect DOE approval of our partnership soon; this will bring us to terascale computing.
Robert Harrison (Computer Science and Mathematics Division) received the Fernbach Award at SuperComputing 02 for his work in computational chemistry (while at PNNL).
Research results from projects in climate, fusion, chemistry, HENP, ISICs, Scientific Applications Partnerships (SAP), collaboratories, and Networks were displayed at SuperComputing 02.  Secretary Spencer Abraham, Undersecretary Bob Card, and SC Director Ray Orbach visited the ORNL booth.
Outreach to minorities to expand our workforce diversity continues through the Research Alliance for Minorities.  The Office of Science recently recognized the efforts of ORNL in this successful program.

## Center for Computational Sciences 

- Center for Computational Sciences

**Focus on grand challenge science and engineering applications**
**Evaluate new hardware for science**
**Develop and evaluate ****emerging and unproven systems ****and experimental computers**
**Deliver leadership-class ****computing for DOE science**
**Specialized services to ****the scientific community:****biology, climate, nanoscale science, fusion**
**Principal resource for SciDAC**
**Performance improvement for major scientific simulations (50x by 2005, ****1000x by 2008) **
**Educate and train the next generation of computational scientists**

**Cray X1/X2:**
**Leadership class computer for science**

**IBM Power3:**
**DOE-SC’s first terascale system**

**Intel Paragon:**
**World’s fastest computer**

## Focused on a grand challenge scientific applications 

**Fusion,****Don Batchelor**

- Focused on a grand challenge scientific applications** **

**Astrophysics**
**Tony Mezzacappa**

**Computational Biology**
**Al Geist**
** **

**Nanophase Materials**
**Malcolm Stocks**

**Climate Change**
**John Drake**

**Chemistry**
**Robert Harrison**

## A decade of firsts (1992-2002)

**1992**

**1993**

**1995**

**1994**

**1997**

**1998**

**1999**

**2000**

**2001**

**2002**

**Developed first application to sustain 1 TF**

**R&D 100 Award for successful development and deployment of HPSS**

**First OSC TeraFLOP peak system**

**Longstanding climate simulation milestone first met on CCS Compaq**

**CCS formed**

**Install Paragon XP/150**
**Worlds fastest computer**
**Connected by fastest network OC-12 to Sandia**

**First Paragon XP/35**
**KSR1-64**

**PVM used to create first International Grid**

**PVM wins R&D 100**

**NetSolve wins R&D 100**
**ATLAS wins R&D100**

**1996**

**ORNL-SNL create first high-performance computational Grid**

**First IBM Power 4**
**SciDAC leadership**
**Human Genome**

**IBM Blue Gene CRADA to develop super scalar algorithms begins**

**Construction starts on new CCS building**
**world class DOE facility**

**2003**

**Partnership with**
**Cray on X1 begins**

## ORNL CS research significant impact and world-wide influence on high-end computing and computational science

**Science results**

**10 years leadership in **
**distributed computing**
**research**

-  **SciDAC ISICs**

**  ****Enabling science**

**Scalable Systems Software**
**Common Component Architecture**
**Scientific Data Management**
**Performance Evaluation**

**ORNL software widely used in education, research, industry**
**PVM **
**OSCAR**
**Enote**

**PVM parallel virtual machine**
**MPI message standard**
**Harness fault tolerant applications**
**OSCAR cluster management**

## New world-class facility capable of housing leadership class computers

**Space and power:**
**40,000 ft****2**** computer center with ****36-in. raised floor, 18 ft. deck to deck**
**8 MW of power (expandable)**
**Office space for 400 staff**
**Classroom and training areas for users**
**High-ceiling area for visualization lab (Cave, Powerwall, Access Grid, etc.)**
**Separate lab areas for computer science and network research**

## Partnerships are key to our successUT, Ga. Tech, Va. Tech play key role

- Partnerships are key to our successUT, Ga. Tech, Va. Tech play key role

**Industry partnerships**

**Cray, HP, IBM, SGI**
**Qwest**

**University****partnerships**

**Joint Institute for****Computational Sciences**
**Computational Sciences Initiative**
**Joint appointments**
**Research Alliance for Minorities**

**SciDAC partnerships**

**13 laboratories**
**50 universities**

## Together we are building a regional partnership that  is competitive nationally

- Together we are building a regional partnership that  is competitive nationally

**Atlanta**

**Chattanooga**

**Nashville**

**To Louisville, Indianapolis, Chicago**

**Research Triangle Park**

**Tri-Cities**

**Oak Ridge**

**Tallahassee**

**Blacksburg**

**Charlottesville**

## Department of Homeland Security offers important opportunities

- SensorNet: A high performance communication and data infrastructure for sensor networks
**Develop the communications and information technology infrastructure to support National system for comprehensive incident management in cooperation with state and local governments**
**Common data highway for comprehensive set of homeland security sensors**
**Distributed access with multi-level security, information fusion, and common operational database**
**Ultra-high level of reliability, survivability, and security**
**Scalability across state, local, and federal governments**

## LandScan Global Sponsored by United States Department of Defense

**Global coverage**
**Consistent raster format**
**Regular updates**
**Finest spatial resolution (<1km) global population distribution ever produced**
**First to employ satellite imagery worldwide**
**Best available census data (International Programs Center)**
**DoD and DoS standard for estimating populations at risk**
**Used extensively by UN agencies**

## Slide 23

## Slide 24

## Slide 25

## Questions?

- http://www.csm.ornl.gov/Internships/RAM
- Contact:	Debbie McCoy
- 		mccoydd@ornl.gov
- 		(865) 574-6185