Tuesday, April 24, 2012
6:30 p.m. Arrive Knoxville McGhee Tyson (TYS) Airport
Oak Ridge National Laboratory (ORNL) Guest House
8640 Nano Center Drive, Oak Ridge, TN 37831, Phone: (865) 576-8101
shuttle to hotel 7:00 p.m.
Wednesday, April 25, 2012
7:45 a.m. Board bus to ORNL Visitor Center for badging
8:00 a.m.
Board bus to ORNL Visitor Center for badging visa / passport / photo id required
Escort across quad to Joint Institute for Computational Sciences (Bldg. 5100) Auditorium
Morning networking, birds of a feather session preparation, breakfast Season’s catering
8:30 a.m. Welcome Thomas Zacharia, Deputy for Science and Technology
8:45 a.m. Introductions and workshop objectives Jeff Nichols, Associate Laboratory Director, Computing and Computational Sciences
9:00 a.m. Scalability, architecture, software environment session Co-chairs: Robert Harrison, JICS / Felix Wolf, GRS
9:20 a.m. Scalable critical-path based performance analysis David Böhme, GRS
9:50 a.m. Application acceleration for Titan: the importance of realizing hierarchical parallelism in the hybrid multicore era Bronson Messer, ORNL
10:20 a.m. Break
10:40 a.m. Application performance measurement Mathias Müller, TU Dresden
11:10 a.m. Climate change, environment, energy study in computational science Joshua Fu, U. Tennessee
11:40 a.m. Parallel task – local I/O Wolfgang Frings, Jülich
12:10 p.m. ADIOS 2.0: Why, What, When, Where Scott Klasky, ORNL
12:40 p.m. Working lunch continue birds of a feather on large-scale computer science simulation
1:10 p.m.
Tour Leadership Computing Facility (LCF) Bronson Messer
Exploratory Visualization Environment for REsearch in Science and Technology (EVEREST) Ross Toedte
2:00 p.m. Reassemble Joint Institute for Computational Sciences auditorium
2:10 p.m. Online tuning of stream programs Walter Tichy, Karlsruhe Institute of Technology
2:40 p.m. Linking computational multiscale failure analyses to advanced diffraction measurements Yanfei Gao, U. Tennessee
3:10 p.m. Many core accelerated (CPU) supercomputing in China and elsewhere – black holes and gravitational waves from galactic nuclei Ranier Spurzem, U. Heidelberg
3:40 p.m. Break
4:00 p.m. Board bus to tour Spallation Neutron Source Thomas Proffen
5:00 p.m. Board bus to main campus All
5:30 p.m.
Break and reassemble for dinner (Rothchild’s) JICS lobby
Computer science in large-scale simulation Robert Harrison / Felix Wolf
8:30 p.m. Return to ORNL Guest House individual vehicles
Thursday, April 26, 2012
7:45 a.m.
Board bus to Joint Institute for Computational Sciences building
Morning networking, birds of a feather session preparation, and breakfast Seasons’s
8:00 a.m. Computational biology session Co-chairs: Jerome Baudry, UT / Paolo Carloni, GRS 
8:20 a.m. Neurodegenerative disorders: a molecular view Giulia Rossetti, GRS
8:50 a.m. Progress and prospects in extreme-scale supercomputing in biology, bioenergy, and medicine Jeremy Smith, UT/ORNL
9:20 a.m. Large-scale ab initio applications in biophysics Jens Dreyer, GRS
9:50 a.m. Exploring pH-induced maturation of viral capsids Charles L. Brooks, III, U. Michigan
10:20 a.m. Break
10:30 a.m. Molecular dynamics simulations of lignocellulose on a petascale computer Roland Schultz, U. Tennessee
10:50 a.m. Channeling XSEDE computational resources for assessing and validating RNA simulations Thomas Cheatham, III, U. Utah
11:20 a.m. Virtual high-throughput molecular docking Sally Ellingson, U. Tennessee
11:50 a.m. Board bus for CIRE poster session and lunch Calhoun’s on the River (Private Room), 400 Neyland Drive, Knoxville, TN
2:00 p.m. Board bus for University of Tennessee campus tour Lee Riedinger, U. Tennessee
Rm 403, Blount Hall, 1534 White Ave.
2:30 p.m. Walk to Hesler building All
2:45 p.m. Overview of research in photosynthesis / laboratory tour (Room 226) Barry Bruce
3:15 p.m. Walk to Science and Engineering Research Facility (SERF)  Room 301, Scintillation Materials Research Center Chuck Melcher
3:30 p.m. Tour of Electron Microscopy Laboratory
Group splits for parallel tours
David Joy and John Dunlap
4:30 p.m. Min Kao Bldg. Annex Room 404 Grid monitoring Marcus Young
5:00 p.m. Bus pick up at Min Kao Bldg Travel to dinner
5:30 p.m. Large-scale simulations in computational biology, Club LeConte,800 South Gay Street, Knoxville, TN, (865) 523-0405 Jerome Baudry / Paolo Carloni
8:30 p.m. ORNL bus to ORNL Guest House.
Friday, April 27, 2012
7:45 a.m. Board bus travel to Blount Hall, 1534 White Ave., Knoxville, TN
8:30 a.m. Morning birds of a feather session preparation, networking, and breakfast UT/JICS catering
Room 403, Blount Hall
9:00 a.m. Education in large-scale computing session Co-chairs: Jim Roberto, ORNL / Marek Behr, GRS
9:20 a.m. Report on the GRS Master’s program “Simulation Sciences” Marek Behr, GRS
9:50 a.m. Graduate education opportunities at Oak Ridge National Laboratory Ian Anderson, ORNL
10:20 a.m. Developing scientific communities that can drive the exascale computing roadmap Thomas Schulthess, Swiss National Supercomputing Center
10:50 a.m. Break
11:00 a.m. SCALE-IT: An interdisciplinary graduate training program in computational biology Cynthia Peterson, U. Tennessee
11:30 a.m. Computational biology in the petascale era Klaus Schulten, U. Illinois
12:00 noon Lunch and continue education in large-scale computing Jim Roberto / Marek Behr
12:40 p.m. Workshop wrap up Session chairs facilitate
TBD Bus departs for Knoxville McGhee Tyson Airport

On-site contact: Debbie McCoy 865 574-6185 /

Local time: Eastern Daylight Savings Time

Ridge National Laboratory Shift Superintendent: 865 574-6606