Petaflop country

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U.S. Department of Energy Number 98, April 2008

Petaflop country
UT-National Science Foundation supercomputer to reside in Lab’s computer bay
W e’re very hungry for computer power.
We can never get enough,” says Uni-
versity of Tennessee and ORNL researcher
“I’ve long believed the University of Ten-
nessee has the potential to be a world-class
research institution, and this is just the latest
new facilities and improved infrastructures.
ORNL won, in 2004, the DOE Ofﬁce
of Science’s Leadership Computing Facil-
Jeremy Smith. The UT-ORNL Governor’s in a series of suc-
Chair holder and molecular biophysicist cesses by UT and
makes that stark statement in a video pre- its partners in Oak
sented at the dedication of a groundbreaking Ridge that tells
facility located on the ORNL campus. me others agree,”
The National Science Foundation has Bredesen said. “I’m
awarded $65 million to the University of Ten- pleased to see this
nessee to build and operate one of the world’s project come to the
most powerful supercomputers and to lead a Joint Institute for
nationwide partnership to put it to use. The Computational Sci-
computing collaboration will be housed at ences, and proud
ORNL, in the state funded Joint Institute for of the state’s role
Computational Sciences. in supporting the
East Tennessee is poised to become innovative projects it
petaﬂop country. houses.”
“This is a major national win that places The partnership is
the university in the upper echelon of super- called the National University of Tennessee President Jon Petersen, Gov. Phil Bredesen
computing capability. It represents further Institute for Com- and ORNL Director Thom Mason and, behind Thom, National Science
afﬁrmation of the tremendous capability of putational Sciences. Foundation Cyberinfrastructure Director Dan Atkins watch the
the University of Tennessee-Oak Ridge part- The project team is dedication ceremony video.
nership,” says UT President John Petersen. led by ORNL’s Asso-
“It will have far-reaching positive impact on ciate Laboratory Director Thomas Zacharia, ity, which resulted in ORNL’s hosting the
economic development for the entire state.” who is also UT’s vice president for science Cray Jaguar supercomputer, which has been
Tennessee Gov. Phil Bredesen, who and technology. ranked as the world’s most powerful machine
attended the ofﬁcial announcement on a rainy NICS is another example of how ORNL’s for open research. The Jaguar is located in
April 3, praised the joint success of UT and modernization program has lured large pro- the privately funded Computational Science
ORNL in achieving the NSF funding award. grams to the Lab to take advantage of the (See NSF, page 5)

‘ORNL kid’ Teal Sherer stars in a
groundbreaking TV commercial
T he Liberty Mutual commercial features a young woman in a wheelchair, negotiating her way
through a vexing day. The car won’t start and it’s pouring rain; she boards a bus with the help of a
wheelchair lift and ducks under a low-hanging barrier—all to cast a solitary vote at a sparsely attended
polling place.
A natural reaction to the “doing the right thing” series advertisement is to assume the pretty actor
portraying the paraplegic subject is really just acting.
“People who are disabled can tell by the way she handles the wheelchair that she is also disabled,”
says Suzanne Sherer, a ﬁnance ofﬁcer in the Business & Information Services Directorate. Suzanne
is the mother of Teal Sherer, who is featured in the commercial and is currently living in West Holly-
wood, Calif., to build an acting career.
Injuries suffered in trafﬁc accident at age 14 left Teal paralyzed from the waist down. She neverthe-
less graduated from Lenior City High School and went on to Oglethorpe University in Atlanta, which
is near the Shepherd Center, a rehabilitation facility that she credits, along with “the best mother ever,”
with putting her “on the road to independence.”
“Teal took theater in college and loved it,” Suzanne says. Bitten by the acting bug, Teal appeared
(See TEAL, page 2) Teal Sherer
Teal tions director of the SAG Performers
with Disabilities Committee, she has
Continued from page 1 worked to open up acting jobs for
in plays in Atlanta. She won a role in a TV actors with disabilities. She is produc-
movie, “Warm Springs,” about Franklin ing “The History of Bowling,” a satire
Delano Roosevelt’s ﬁrst visits to the Georgia written by disabled playwright Mike
spa after being stricken with polio. Ervin.
Teal also drew the task of tutoring While in Atlanta she visited the
acclaimed British actor Kenneth Branagh, Shepherd Center as a peer supporter. “Friends tell me all the time that they
who played FDR, on how to wear leg braces In Liberty Mutual’s commercial
and swim as if he didn’t have the use of his series, good deeds and good decisions
forget I’m in a wheelchair.
legs. spawn a better world. Teal’s “Election” They just forget.”
“He claimed he needed to see how I swim, spot implies that there aren’t many
but I prefer to believe it was a ploy to see me valid reasons for neglecting one’s
in my bathing suit,” she wrote in an article for civic responsibility. They picked a good one and personality. No matter what your situa-
New Mobility magazine. to drive home the point about determination. tion, if you have a great attitude, other people
“Warm Springs” won ﬁve Emmys out “Disabled” really isn’t a word that describes pick up on it.”
of 16 nominations; she got a peck on the Teal. We might be seeing a lot of Teal between
cheek from Branagh. Teal has also acted in “Friends tell me all the time that they forget now and the November elections. View the
a TV pilot and continues to be an activist for I’m in a wheelchair. They just forget,” Teal entire commercial at http://whatsyourpolicy.
the rights of the disabled. As communica- says in New Mobility. “It’s all about attitude com/videos.—B.C.

ORNL welcomes three new Wigner fellows
Athena Safa-Sefat joined the Materials Sci- ing from University of California, Berkeley,
T hree new Wigner fellows have joined
ORNL. The two-year postdoctoral fel-
lowships, named for Eugene Wigner, a Nobel
ences & Technology Division in December
2007. She is in the Correlated Electron Mate-
where he worked on the development of
array-based microcantilever biosensors.
laureate and ORNL’s ﬁrst science director, rials group, working with David Mandrus. Henry earned his doctorate in pathology in
are awarded to some of the world’s top early She received her B.S. in 2001 and her Ph.D. 2007 from the Keck School of Medicine
career researchers. in 2005 at McMaster University, Hamilton, at the University of Southern California,
Paul Kardol has been Ontario, in solid state continuing the work with
working with the Environ- chemistry. Her doctorate microcantilever biosen-
mental Sciences Division’s thesis was on the magnetic sors and also developing
Aimee Classen since and electronic transitions a ﬁlter-based microdevice
February. He received his of vacancy-doped oxide for enumeration and char-
master’s degree in 2000 materials. Athena worked acterization of circulat-
in landscape ecology-ani- as a postdoctoral fellow at ing tumor cells. Henry’s
mal population biology Ames Laboratory, where current research interests
from the University of her research focused on include the development of
Kardol Utrecht. Paul earned his Safa-Sefat intermetallic crystals, their Lin biosensors for diagnostic
doctorate in ecology in structures, and magnetic applications and research-
2007 from the Netherlands Institute of Ecol- and transport properties. She has coauthored enabling platforms to tackle complex biologi-
ogy, Wageningen University. Paul’s current 20 publications. Athena’s current research cal problems such as metastasis. Outside of
research interests include rhizosphere interac- interests include the syntheses of new and work, Henry enjoys cycling, running, hiking
tions, plant-soil feedbacks and plant commu- improved functional oxides in polycrystalline and playing basketball.
nity dynamics and invasions under climate and single crystal forms. Outside of work,
change. Outside of work, Paul enjoys biking she enjoys outdoor activities, the company of
(quite a challenge in Tennessee, he thinks), friends and spending time with her dog, Max. Work closes east campus entry
Henry Lin joined the Biosciences Division,
hiking, climbing and traveling to exotic and
far-away countries. working with Ram Datar, in January 2008.
He received his B.S. in 2002 in bioengineer-
E lectrical upgrades to the privately funded
facilities have closed White Oak Avenue
to trafﬁc for six months. The closing involves
White Oak Avenue from the intersection of
Southside Drive to the alley east of the Engi-
neering Technology Facility, blocking the east
is published for employees and retirees of Oak Ridge National Laboratory, which approach to the ORNL campus.
is managed by UT-Battelle for the U.S. Department of Energy. Trafﬁc entering and leaving the main
ORNL campus should use the Fifth Street or
Bill Cabage, editor, 865/574-4399 or cabagewh@ornl.gov First Street entrances. The work is expected
to wrap up by July 31.
Deborah Barnes, associate editor, 865/576-0470 or barnesds@ornl.gov Also, effective April 11, the inbound traf-
ﬁc gates at the Bethel Valley Road vehicle
On the Web: www.ornl.gov/reporter entrances will be closed at 9 p.m. and opened
at 4 a.m., daily. The portals will continue
DOE Inspector General Hotline: 1-800-541-1625 to be staffed, and the gates will be quickly
opened for all badged employees.
2 April 2008
Classiﬁed: Musca posted the now declassiﬁed document on
domestica control their bulletin board on its 62nd anniversary.
Shortly after World War
II, famed ORNL health Earth Day: You can go back home
physicist Karl Z. Mor- This year the Lab’s Earth Day celebration
gan was frustrated by on April 22 includes a talk by Jeff Christian
classiﬁcation ofﬁcers’ on the Near-Zero Energy Homes project, an
tendency to classify alternative vehicle transportation show (i.e.,
nearly everything, even hybrids, biofueled models, motorcycles,
reports on commonly bicycles) and a tour of the Conference Center
used instruments. So, in pond.
April 1946 he submitted a The pond was the center of activity for
report on last year’s Earth Day, featuring the release of
a frequently several indigenous ﬁsh and turtle species,
used apparatus, including gar and
Magnetic ﬁelds your neighbor can the “Low-Draft Fly sliders.
appreciate Swat.”
Scientists often need to apply strong mag- “This rubber cov-
netic ﬁelds to the materials they study but ered cloth contains 80
ﬁnd that stray magnetic ﬁelds wreak havoc holes 1/8" in diameter.
with their (and their neighbors’) experiments. The purpose of these
The Spallation Neutron Source has taken a holes is to reduce the
big step toward solving this problem by com- compression wave
missioning the world’s ﬁrst actively shielded when swatting a ﬂy.
magnet system speciﬁcally designed for neu- Otherwise the air
tron scattering. concussion would
The new magnet system is known as Slim help the ﬂy on
SAM (shielded asymmetric magnet). It its take-off and
produces a central ﬁeld of up to 5 tesla (T), would give him
which is modest compared with the strongest additional warn-
unshielded neutron magnets of 15 T; however, ing of imminent
it has the advantages of very low stray ﬁeld, danger,” he
an asymmetric ﬁeld proﬁle optimized for wrote, explain-
using polarized neutron beams and a compact ing some of the Morgan
size. Slim SAM has passed acceptance tests physics behind ’s repor
t: “Rath
and is available for the next round of user the instrument. er conv
entiona
l.”
proposals. Morgan submitted the report on
For those who demand both the strongest April 1, 1946. The document was duly clas- It’s
ﬁelds and active shielding, a 16-T actively siﬁed, presumably to prevent others from hard to say how the gar
shielded system has been designed and is developing their own death-dealing device. took to the pond, but some of the slid-
under fabrication through a collaboration with Morgan’s April Fools’ gag was turned up ers and painted turtles emerged on the ﬁrst
the Paul Scherrer Institut, a neutron scattering by ORNL History Room volunteers Steve warm days of this spring, sunning themselves
facility in Switzerland. Delivery to SNS is Stow, Bill Yee and Charles Congdon, who on the log structures placed for them in the
scheduled for 2009. pond.
The release anticipated a Lab program
to reestablish native ﬁsh species in White
Bluebirds over the mountain
Oak Creek. Mike Ryon, Kittie McCracken
With its open spaces, and James Scott have been reintroducing
the Spallation Neutron stripetail and snubnose darters, rock bass,
Source is an ideal area for striped shiners, bluntnose minnows and
bluebirds. On March 29, northern hog suckers back into the stream.
members of Oak Ridge The species died out when water qual-
Boy Scout Troop 328 sac- ity was affected during Cold War years,
riﬁced a Saturday morn- and even though water quality has vastly
ing for a service project improved since then, thanks to pollution
to install bluebird houses prevention efforts and riparian zone man-
around the Chestnut Ridge agement, barriers downstream have pre-
site. Here, scout Marcus vented the ﬁsh from reentering the creek.
Bowling and cub scout So the Environmental Sciences Division
Nick Bowling install a effort is helping them out. With any luck,
Curtis Boles

birdhouse with the Nano- the ﬁsh will reestablish their role in White
science Center in the Oak Creek’s original ecosystem.
background.
Assembled by Bill Cabage
ORNL Reporter 3
Significant Event Awards mark outstanding efforts
S igniﬁcant Event Awards were distributed
recently to staff members for their out-
standing accomplishments in research and
Benker, Barry Spencer, Bill Del Cul, Kevin
Felker and Ray Vedder
First responder initial training and 911 dis-
patcher training for the control center assis-
tants in the Laboratory Shift Superintendent
operations. Congratulations to all. Showcase of the Commercial Motor
team: J. S. Thomas, C.L. Daubenspeck, L.L.
Vehicle Roadside Technology Corridor: Gary
Dowdell, A.L. Martin, L.C. Wilkerson and
Capps, Sheila A. Moore, Helmut K. Knee,
Biological & Environmental Sciences J.W. Williams
Oscar Franzese, Phyllis J. Daley, Debbie T.
Release of the ﬁrst State of the Carbon Bain, Mary Beth Lascurain and Pat Hu Global Initiatives
Cycle report: Anthony W. King, Gregg Mar- Contributions to the NA-21 Program Mis- Information system certiﬁcation and
land, Thomas J. Wilbanks, Sherry B. Wright sion: Tim Wynn accreditation activities: Sandra S. Goldston
and Greg P. Zimmerman
Successful completion of the Mercury New softcopy imagery capability: Brent
Design, procurement and implementa- Intense Target Experiement design, devel- Starr
tion of major systems upgrade for ORNL opment and operation in-beam at CERN in
Distributed Active Archive Center for Bio- Human Resources
November 2007: V. B. Graves, D. E. Hobson
geochemical Dynamics: Bruce E. Wilson, and A. J. Carroll Part-time Beneﬁts Project: Tricia Bryant,
David Sill, Tammy Beaty, Ben McMurry, Giri Janice Ishee, Becky Parks, Deborah Alvaro,
Palanisamy and Suresh Santhan Vannan Successful completion of the NCSX modu- Rick Stephens, Michael Bjerke, Judith Hick-
lar magnetic coil interface design (Level II man and Shane Tucker
Procurement Effort for BioEnergy Science DOE Milestone): Michael J. Cole
Center: Mitzi B. Bailey ITER
Environment, Safety, Health & Quality
Business & Information Services U.S. ITER support to ITER International:
Reduction of legacy compliance vulner- Gregory Capps, Robert Wayne Steffey and
Support for 2007 Day of Science: Will abilities in 9204-3 at ORNL/Y-12 by removal
Minter, Mike Bradley, Brenda Hackworth, Robyn Rose
of excess equipment/materials and charac-
Connie Sharpe and Greg Gruzalski terization/disposition of radioactive wastes: Response to U.S. ITER budget crisis, 2008:
Computing & Computational Sciences Laura Harvey, Mary Sue Hamilton, Mary Suzanne Herron, Jama Hill and Janet Bivens
Dunsmore, Claude Sampson, Lee Zeven-
Successful Support of Supercomputing Legal
bergen, Roger O’Dell, Scott Bowman, Jack
2007 Conference: Linda Duncan Adams, Dennis Rice, Rich Utrera, Richard Successful execution of a classiﬁed project
Peden and Stan Heath vital to the national security: James N. Sum-
Successful completion of the Bombing
ner, Jon Kreykes, Duane F. Starr, David F.
Prevention and Capabilities Analysis Proj- Signiﬁcant Expansion of National Vol- Felde and Alan M. Parker
ect: Richard C. Ward, Barbara G. Beckman, untary Laboratory Accrediation Program
Daniel B. Koch, April D. McMillan, Kenneth accreditation for the ORNL Metrology Labo- Nuclear Operations
W. Childs, Michael R. Moore and John B. ratory: M.L. Duncan, W.E. Wright, B.K.
Wilgen Signiﬁcant accomplishments in the imple-
Sizemore, G.A. Strickland and A. J. Denton
mentation of reactor mechanical system
Successful establishment of ORNL as the Change of respirator selection options and improvements at the High Flux Isotope Reac-
computational lead for the Defense Advanced inventory in response to safety concerns: tor, including the deployment of new tech-
Research Programs Agency Foundation Michael Sugarman nologies: R. Scott Brackett, Patrick A. Tobin,
Program, the next generation of socio-techni- Bennie H. Brewer II, Geoffrey G. Deichert,
cal simulation: Steven Fernandez, Auroop Facilities & Operations Thomas K. Roche, E. Dale Hickman, Ray-
Ganguly, Cathy Jiao, Amy Rose and Phil Two years without a recordable injury on mond B. McKeown and Kenneth R. Houbre
Coleman ORNL FDD construction work: J. Robert
Neutron Sciences
Flow-path analysis resulting in multi-mil- Ihle, Wayne Underwood, Richard Haun, Jef-
lion dollar savings to the USAF: John R. frey Harrison and Kenneth Brown Completion of superconducting radio-fre-
Kirkpatrick quency test facility keeps Spallation Neutron
Supervising hoisting and rigging opera-
Source power ramp-up on track: Dan Stout,
2007 ORNL phishing attack and cyber tions: Stephen C. Rose
John Mammosser, Bill Stone, Mark Crofford,
security response: Philip Arwood, Mark Management and coordination of Opera- Dale Heidenreich, David Vandygriff, Derrick
Floyd and Jeff Schibonski tions Security program, activities and events Williams, Matt Howell, Herb Strong, Tom
at ORNL: Janie A. Blackwell Neustadt, Jason Stigal and Mike Dobiel
Simulation aids development of ﬁrst coal
plants with near-zero emissions: Sreekanth Improved liquid nitrogen system imple- High Flux Isotope Reactor HB-4 time-of-
Pannala mented in SAP: Lori (Odie) Costanzo ﬂight testing and common casing redesign
and installation: G. Brent Taylor, R. Tom
Energy & Engineering Sciences Installation of the Remotely Operated Roseberry, Ron G. Maples, Stephen Kulan,
Successful startup of the GNEP/AFCI Weapon System: Daron Keesee Phil D. Ferguson, Erik Iverson, Lee Rob-
Coupled End-to-End Demonstration of Spent Building 2010 (former ORNL cafeteria) ertson, David G. Renfro, Bruce F. Siefken,
Fuel Recycle Processing: Jeff Binder, Bob demolition and disposition project: Steven L. Ed M. Ducko, George A. Barclay, Ben G.
Jubin, Porter Bailey, Emory Collins, Gary Laman, Julia K. Hancock, Bryce A. Powers Rothrock, Carl J. Schepens, Eric L. Grifﬁs,
Bell, Joe Giaquinto, Elisabeth Walker, Dennis and Lance J. Mezga Keith B. Napier, Phong T. Nguyen, Young

4 April 2008
NSF areas such as chemistry, biochemistry, particle
physics, engineering and computer science.
“Researchers need increasingly powerful
Continued from page 1
computing resources if they are to deliver
Soo Kwon and Donald H. Abercrombie Building, located next to JICS. the breakthroughs that society demands in
National Security Lab Director Thom Mason described meet- climate science, energy research and other
ing Tennessee’s governor for the ﬁrst time ﬁelds,” says Zacharia. “This award will
DHS Ofﬁce of Bombing Prevention IED when Bredesen was a candidate for the post. guarantee that we are able to deliver those
Technology Development Conference sup- That the governor is a physicist by schooling resources.”
port: came as a good sign. The grant includes $30 million for com-
Lara A. James, Bobbie R. Sweet, Kristy S. “Gov. Bredesen as a candidate took the puter hardware as well as $35 million toward
Herron, Ann B. Hasting, Linda S. Edwards, challenge [to build a joint institute] and took a operation of the system over the course of the
Shirley McKamey and Cheryl M. Edwards risk,” Thom said. next ﬁve years.
It is a risk that is paying off for the state. With those tools, researchers like Jeremy
Physical Sciences Another state-funded joint institute, the Smith will, as the NSF Ofﬁce of Cyber Infra-
Development of IBAD-based second- Joint Institute for Biological Sciences, was structure Director Dan Atkins alliteratively
generation superconducting wires as part selected last year to house one of the Ofﬁce of expressed, “ﬁnd knowledge needles in enor-
of the ORNL-SuperPower CRADA Team: Science’s Bioenergy Research Centers. Two mous data haystacks.”
M. Paranthaman, T. Aytug, A. Goyal, E.D. more joint institutes are planned: one for neu- Led by UT, the NICS partnership includes
Specht, L. Heatherly and C. Cantoni tron sciences, adjacent to the Spallation Neu- academia (Clemson, Duke, Florida State,
tron Source, and a joint institute for advanced Louisiana State, North Carolina State, Rice
Acquisition of new Hight Field, 700-MHz materials that is planned for the UT campus. and Vanderbilt universities; the universities
nuclear magnetic resonance spectrometer: The new supercomputer system will be of Houston, Oklahoma, and Virginia; and
Edward W. Hagaman built and deployed in partnership with Cray Virginia Tech), current NSF resource provid-
and AMD, and it will be capable of nearly ers (the National Center for Atmospheric
Discovery of new short-lived alpha-emit-
1,000 trillion calculations a second (one pet- Research, ORNL, and Texas Advanced Com-
ters near the doubly magic nucleus 100Sn:
aﬂop/s) giving researchers the tools they need puting Center); a university consortium (Oak
Krzystof Rykaczewski, Robert Grzywacz,
to conduct transformational research in a vari- Ridge Associated Universities); and industrial
Carl Gross, Dan Shapira and Carrol Bingham
ety of ﬁelds including astrophysics, climate partners (Cray and AMD).—Reported by Jay
Breakthrough approach in gaining new fun- research, earth science and advanced materi- Mayﬁeld and Bill Cabage
damental understanding of the atomic origins als. The system will also enable researchers
of strength: Hongbin Bei and Easo George to develop new knowledge and solutions in
Development of laser ion source technol-
ogy for the Holiﬁeld Radioactive Ion Beam NSF joins a suite of supercomputers
Facility: Yuan Liu, Charles Havener, Randy
Vane and John Cole
Bettis irradiated bolt testing: Eric T. Mann-
T he Joint Institute for Computational Sciences, now home of the University of Tennessee
and National Science Foundation supercomputing collaboration, wasn’t actually designed
with the infrastructure necessary to house a supercomputer.
eschmidt, Robert G. Sitterson, Charles A. However, the Computational Sciences Building across the street was, and that’s where
Baldwin and Robert N. Morris the National Institute for Computational Sciences’ big machine will reside, on the ﬁrst ﬂoor.
NSF’s Kraken will join a number of high-pow-
ered computing facilities in the CSB and the
joint institute newly renamed NICS.
ORNL’s Cray XT4 Jaguar, currently hom-
ing in on 250 teraﬂop/s, is located in the CSB,
joined by he NSF’s current Kraken supercom-
Club ORNL has puter. As Kraken grows, space will be made
several activities and available in the CSB’s big computer bay, which
trips planned, includ- features the popular tour-stop observation win-
ing a Keeneland Racing trip on April 13, a dow. Jaguar, in the Computational Sciences
day trip to the Chattanooga Aquarium on Cheetah, one of ORNL’s older supercomput- Building
May 17, a golf tournament on May 21 and ers, and Phoenix, which bears the VIP signatures including George Bush’s and Al Gore’s, will
the Vintage Car & Motorcycle Show on May stay put for the time being on the ﬁrst ﬂoor of the CSB, near the window. Several infrastruc-
29. ture servers and the High Performance Storage System infrastructure are also in the CSB.
Get the latest Club ORNL news on-line The joint institute can accommodate some systems, including the Red Oak and White Oak
on the ORNL home page and on ORNL clusters, and UltraScience Network and UT’s Hercules. The eXtremeTORC (Tennessee-Oak
Today. Retirees, to gain access to the ORNL Ridge Computer) is also in the joint institute.
home page, ﬁrst register in XCAMS by The eventual ﬂoor plan for the CSB’s computer bay has the NSF computer and the DOE
going to http://www.ornl.gov/adm/clubornl_ Ofﬁce of Science’s Leadership Computing Facility machine sitting next to each other and tak-
signup.shtml. After receiving your XCAMS ing up nearly half the voluminous room.
account and Club ORNL membership, retir- Electric power upgrades to the CSB, the construction of which has closed White Oak Ave-
ees can then go directly to https://www.ornl. nue until midsummer, will result in lines feeding 14 megawatts of electricity to the building.
gov/adm/clubornl. Ross Toedte, 574-1912, More electricity will feed a 6,600-ton air-conditioning system to cool the computers.
toedterj@ornl.gov, is the retiree point of “Your typical house’s AC is three tons,” the Center for Computational Science’s Buddy
contact. Bland notes, for comparison’s sake.—B.C.

ORNL Reporter 5
Atomistic detail
Potassium channel model lights the way for simulations of molecular machines
S cientists are using resources at the
National Center for Computational Sci-
ences to simulate in unprecedented detail the
called Rosetta to predict the three-dimen-
sional structure of the potassium-channel
protein. For a given sequence of amino acids,
In a step toward achieving their long-term
goal of understanding how membrane-associ-
ated molecular protein machines function, the
voltage-gated potassium channel, a mem- Rosetta conducts a large-scale search for researchers simulated the motion of all atoms
brane protein that responds to spikes of elec- three-dimensional protein conformations that in the system using a molecular dynamics
tricity by changing shape to allow potassium are especially low in free energy and assumes code for parallel processing that was devel-
ions to enter a cell. the native state is the one with the least free oped in Schulten’s lab.
“The study will serve as a future road map energy. The group found that simulations of The code, called NAMD, uses Newton’s
for simulating, visualizing and elucidat- laws and an energy function to simulate
ing the workings of molecular nanoma- protein behavior in steps on the order of
chines,” says professor Benoît Roux of one femtosecond, or trillionth of a sec-
Argonne National Laboratory and the ond. By looking at how the potassium
University of Chicago. channel moves in tiny, ultrafast incre-
In essence, a voltage-activated ion ments, researchers can build a biologi-
channel is a nanoscale device acting as cally meaningful picture of its dynamics.
an electric switch, he says. With Uni- Roux’s group received funding from
versity of Illinois at Urbana-Champaign the National Institutes of Health and an
researchers Klaus Schulten and Emad allocation of NCCS supercomputer time
Tajkhorshid, Roux uses the Leadership through a DOE program called INCITE
Computing Facility at ORNL to model (for Innovative and Novel Computational
the channel in its open and closed states Impact on Theory and Experiment). In
and determine the gating charge driving 2007 the researchers used about 2.5 mil-
the change in conformation between the lion processor hours on the NCCS’s Cray
two states. XT Jaguar supercomputer to model the
If the switch operates normally, the behavior of systems with up to 350,000
potassium channel opens when activated atoms. “We are in the process of unravel-
and closes when resting. But if gating A visualization of the modeled three-dimensional structure ing the atomistic basis for the coupling
of the potassium-channel protein, performed on the ORNL
malfunctions—and it can go awry in Jaguar supercomputer.
between a voltage-gated channel and the
various ways—cardiovascular or neuro- transmembrane electric potential,” says
logical disease can result. The important Roux, whose group has received a 2008
functions of potassium channels in excitable the open and closed states are stable. Assess- INCITE grant of 3.5 million hours on Jaguar
cells make them good drug targets. ing stability is critical to supporting the to continue the studies.—Dawn Levy
Roux’s team is using a computer program model’s validity.

Spring walks include invasive plants, reptile trap sites
F our different areas of DOE’s Oak Ridge
Reservation are featured in this spring’s
series of ﬁve nature walks.
sites tour will highlight the impact of non-
native species on native species and how
those impacts can be reduced,” Pat says.
A tour of trapping sites for aquatic turtles,
snakes and lizards in the Three Bend area,
which includes Solway and Freels bends, is
The schedule includes one wildﬂower walk Participants should plan to dress in layers, set from 9 a.m. until noon Saturday, May 17.
(April 20), two bird walks (April 19 and May wear sturdy shoes and bring a container of John Byrd, coordinator for the Clinch River
3), one tour of an animal inventory research water. Children may attend all but one of the Environmental Studies Organization, will
site (May 17) and one tour of invasive plant walks (the invasive species site tour); no pets conduct the tour. The participation limit is 15.
sites (June 14). Preregistration is necessary. are allowed on any of the tours. A tour of invasive plant sites will take
“The ORR is a particularly rich area in The ﬁrst bird walk is Saturday, April 19, place from 9 a.m. until noon Saturday,
terms of biological diversity. These walks in the Freels Bend area. Conducted by Jim June 14. The Environmental Sciences Divi-
are an opportunity to see the different bird Evans of the Tennessee Wildlife Resources sion’s Harry Quarles will lead the tour. The
species that are drawn to the undisturbed Agency, the walk will cover about two miles. group limit is 20; no children under age 10
areas of the reservation. We can also see the The Sunday, April 20, wildﬂower walk may participate.
native plant species that thrive in these areas covers almost two miles with about half of Reservations must be made in advance by
and learn more about some of the non-native the trip off the trail in some steep sloped areas noon the Friday before each walk by con-
species that threaten them,” says Pat Parr of of the East Fork Ridge Old Growth Forest. tacting Lana McDonald, (865) 574-7323,
the Facilities & Operations Directorate, who Larry Pounds will guide. This tour is limited e-mail mcdonaldlk@ornl.gov. Postpone-
is responsible for ORNL’s natural resources to 20 participants. ments caused by inclement weather will be
management. Evans will conduct the season’s second announced on ORNL’s Information Line at
“This year we’ve added a visit to a ﬁeld bird walk from 7 a.m. until 10:30 a.m. Satur- 865-574-9836 two hours before the scheduled
research area to help demonstrate how the day, May 3, in the northwest area of the reser- walk.
biological diversity of the reservation pro- vation along Poplar Creek and vicinity. This More information is available by calling
vides an important foundation for environ- will involve another approximately two-mile Marti Salk at 865-574-7315 (salkms@ornl.
mental research. Also, the invasive species walk. Participation is limited to 25. gov).

6 April 2008
Team UT-Battelle volunteers New Staff
tackle spring slate of causes Members
T eam UT-Battelle volunteers are gear-
ing up for the spring season of worthy
causes.
levels are needed. If there is sufﬁcient inter-
est, custom ORNL bicycling jerseys will
be ordered. Join Team UT-Battelle in this
Feng Ye and Michael Agamalian, NScD Neu-
tron Scattering Science (re-instatement)
This year’s Anderson-Roane-Loudon great cause by contacting Bruce Siefken, Gary Lynn Bogus, Facilities Management
March for Babies is scheduled for 9 a.m., siefkenbf@ornl.gov. Henry M. Goranﬂo III, Nonreactor Nuclear
May 3, at Bissell Park, 1403 Oak Ridge The Juvenile Diabetes Research Founda- Facilities
Turnpike, next to the Civic Center (note the tion will be holding their 5K walk to help Stuart Alan Martin, Nuclear & Radiological
change in location from Melton Park). Any- ﬁnd a cure for diabetes on Saturday, May 10, Protection
one interested in participating in this year’s at the World’s Fair Park in downtown Knox-
March for Babies should contact one of the ville. Gary D. Sandrock and William Hutchison
co-captains: Teressa McKinney, 241-9695 Say this year’s team captains, “This is a Peter, Materials Science & Technology
(mckinneytl@ornl.gov) or Teresa Williams, great event for the whole family. There will Lindsey Michelle Weesner and Lynn Marie
574-4345 (williamst@ornl.gov) be a special play area for the kids, entertain- Aaron, Business & Information Services
Be a hero. Have fun. Ride your bicycle ment, food and fun. Sign up today to help Daniel Donavan Hall, NScD Research
to raise funds for the American Diabetes ﬁnd a cure for Juvenile Diabetes.” Accelerator
Association. Team UT-Battelle is looking for Sign up to walk, sponsor another walker Debra Marie Majors, Health Services
bicyclists to ride in the Tour de Cure on Sat- or just make a donation to this great cause
urday, June 7. Twenty-one million Americans by contacting a team captain: Kahra Gilley, James Blake Thompson, University Partner-
suffer from diabetes. This ride raises funds to 576-9611; Nancy Holcombe, 574-1045; LaR- ships Dir.
help ﬁnd a cure and help those afﬂicted with onda Mack, 576-7270; Roxanne Raschke, Linda Lee Allen, Chemical Sciences
diabetes. Each rider must raise a minimum of 576-8359; and Sherry Samples, 574-4267. Patrick Justin Geoghegan and Mark Albert
$150 for the ADA. A group of Team UT-Battelle volunteers Overbay, NScD Neutron Facilities
All routes start and end at Farragut High spent two hours on March 25 cleaning up Development
School and vary in length from 25 to 100 along Highway 95 during the semiannual
Jeffrey Dale Hensley and Daniel Ray Moore,
miles. The 25 mile ride is ﬂat, but the longer Trash Bash. Another Bash is planned for
Fabrication, Hoisting & Rigging
rides are more challenging. Riders of all fall.
Team UT-Battelle coordinator Jeff Sickau Eriks William Jekabsons, Facilities
says the crew found all kinds of litter. Development
Deaths “Our intention was to clean up a section
of Highway 95 just north of Bethel Valley
Jason William Roback, Global Security &
Nonproliferation
Road,” Jeff says. “We had 11 participants Morgan David Fuller, Neutron Sciences
from UT-Battelle pick up about 23 bags of
Gayle S. Painter, senior member of the trash, about ﬁve bulk items that were too Sylvain Nintcheu Fata, Computer Science &
Materials Science & Technology Division’s large such as tires, truck tarps and a large drill Mathematics (post-doc)
Materials Theory group, died March 26 fol- bit from a drill rig.” Fan Zhang, Environmental Sciences
lowing a short illness. He
came to ORNL in 1969.
“Gayle has always been Service
a scholar and a gentle-
man—in the most lauda- Anniversaries
tory sense of this appella-
tion. He has had a profound April 2008 25 years: Marion F. Henry, Jr., and
inﬂuence on the scientiﬁc 40 years: Pat M. Love, Energy & Transporta- Doug Smelcer, Information Technology Ser-
directions of the group, the tion Science vices; Thomas M. Alderson, Laboratory Pro-
division and science in gen- 35 years: Don Leland Rhodes, W. Herschel tection; Joy D. Nix, Global Initiatives Dir.; C.
Painter eral,” says the group’s Mal- Brooks, and Rick J. Forbes, Facilities Man- Gail Lewis, Audit and Oversight Dir.
colm Stocks, who noted in agement; James J. Jernigan, Information
a message to MSTD staff that Gayle “particu- Technology Services 20 years: Letitia H. Lewis, Information
larly enjoyed his recent collaborations with 30 years: Karen P. Simonson, Materials Technology Services; Sonia L. Lay, Nuclear
experimentalist colleagues,” and that a paper Science and Technology; Bruce Carl Cran- Science & Technology; Dale A. Caquelin,
with Gayle’s contributions is currently under more, Facilities Management; W. Kelly Roy, Nonreactor Nuclear Facilities; Muriel C.
review in Physical Review Letters. Environmental Sciences; C. Keith Rice, John Johnson, NScD Research Accelerator; Brian
P. Stovall and Norberto Domingo, Energy Keith Sizemore and Scott D. Taylor, Qual-
Former Engineering Technology Divison & Transportation Science; Norty Payne, ity Systems and Services; Cynthia Glatthaar
Director Herbert Eugene Trammell died Fabrication, Hoisting & Rigging; Clarence Heckman, Environmental Sciences; Jeffrey
March 30, in Oak Ridge. After more than a L. Young, Campus Support & Instrumenta- D. McNabb, Fabrication, Hoisting & Rig-
decade as a manager at the Oak Ridge Gas- tion; Robert J. Bruce Warmack, Measurement ging; Dami Rich, Communications & Exter-
eous Diffusion Plant, including the Advanced Science & Systems Engr; Darrell Simmons, nal Relations Dir.; Randy Smith, Campus
Isotope Separation Program, in 1977 he Nuclear Science & Technology; Vickie G. Support & Instrumentation
became director of the Engineering Technol- Langley, Logistical Services
ogy Division at ORNL. Herb retired in 1989.

ORNL Reporter 7
UT-NSF supercomputer, page 1 Teal Sherer, page 1 Wigners, page 2
INSIDE . . . Lab Notes: SNS tech, Earth Day, secret swatter, page 3 Signficant Event
No. 98 April 2008 Awards, page 4 Molecular machine simulation, page 6 Walks, page 6

OAK RIDGE NATIONAL LABORATORY
PRSRT STD
U.S. Postage
PAID
P.O. Box 2008
Permit # 37
Oak Ridge, TN 37831-6266 Powell, TN

Grid impact studied

Timing is everything when it comes to plug-in hybrids
A growing number of plug-in hybrid
electric cars and trucks could require
major new power generation resources or
There are also technologies such as ‘smart’
chargers that know the price of power, the
demands on the system and the time when
in addition to other variables.
The report found that the need for added
generation would be most critical by 2030,
none at all— depending on when people the car will be needed next to optimize charg- when hybrids have been on the market for
recharge their automobiles. ing for both the owner and the utility that can some time and become a larger percentage
A recent ORNL study examined how an help too.” of the automobiles Americans drive. In the
expected increase in ownership of hybrid In an analysis of the potential impacts of worst-case scenario—if all hybrid own-
electric cars and trucks will affect the power plug-in hybrid electric vehicles projected for ers charged their vehicles at 5 p.m., at six
grid depending on what time of day or night 2020 and 2030 in 13 regions of the United kilowatts of power—up to 160 large power
the vehicles are charged. States, ORNL researchers explored their plants would be needed nationwide to supply
Some assessments of the impact of electric potential effect on electricity demand, supply, the extra electricity and the demand would
vehicles assume owners will charge them infrastructure, prices and associated emission reduce the reserve power margins for a par-
only at night, says Stan Hadley of ORNL’s levels. Electricity require- ticular region’s system.
Cooling, Heating and Power Technologies ments for hybrids used a pro- The best-case scenario occurs when
Program. jection of 25 percent market vehicles are plugged in after 10 p.m.,
when the electric load on the system
The assumption that electric vehicle owners will only is at a minimum and the wholesale
price for energy is least expensive.
recharge at night doesn’t take into account human nature. Depending on the power demand per
household, charging vehicles after 10
p.m. would require, at lower demand
“That assumption doesn’t necessarily take penetration of hybrid vehicles levels, no additional power genera-
into account human nature,” says Stan, who by 2020 including a mixture tion or, in higher-demand pro-
led the study. “Consumers’ inclination will be of sedans and sport utility jections, just eight additional
to plug in when convenient, rather than when vehicles. Several scenarios power plants nationwide.—
utilities would prefer. Utilities will need to were run for each region for the years 2020 Larisa Brass
create incentives to encourage people to wait. and 2030 and the times of 5 p.m. or 10 p.m.,

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