March 2, 2003 Workshop
Computational Materials Science: Early Evaluation of the Cray X1
Housing/travel information
The meeting will be held from 8:30 a.m.- 9:00 p.m. at the Hyatt Regency
Austin, Texas. Room (subject to change) is Big Bend A & B conference rooms.
Goals of Workshop
- Follow up on ultra-simulation initiative white papers:
In late summer 2002 a number of town hall meetings were held over the
access grid to discuss the type of “big science” that would be done on
a 40+ TFlops machine and Walt Polanski from ASCR-MICS asked everybody
to put ideas onto white papers that subsequently have been put on the
web (see URL: www.krellinst.org/ultrasim/doe_docs/index.html). In the
mean time, we have been asked to follow up on these white papers, i.e.
further develop the “big science” ideas, assuming that it will be done
on a 40+ TFlops Cray X1. At the workshop we hope to give all of you
enough detailed knowledge on what the Cray X1 is about (morning
session) so that we can further discuss the “big science” ideas and
plan the writing of several white papers related to computational
nano/materials science.
- Provide a prioritized list of application codes that will be ported
to the Cray X1:
At a Cray X1 workshop held at ORNL in the fall of 2002, we compiled a
list of materials application codes that will be used to evaluate the
Cray X1. This list needs to be revisited and prioritized in view of
the “big science” projects we try to accomplish on the Cray X1.
- Provide a list of names and research projects affiliated with these
codes:
Since a prototype Cray X1 is currently being installed at CCS, we
expect to start the evaluation of these codes in the spring/summer time
frame. We therefore need to know who the people are that will be
working with the CCS-CMR staff during the evaluation period of the
codes.
We look forward seeing you in Austin.
Cheers,
Malcolm Stocks and Thomas Schulthess
Agenda
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8:30-9:00 | Continental Breakfast
Croissants, muffins, bagels, juice, coffee, tea, and bottled water |
|
9:00-9:15 | Why are we here? Pathway to Ultra-Computing
|
Schulthess |
|
9:15-10:15 | Overview
- Partnership with Cray
- The Cray X1
- Application specific evaluation process
|
Fahey/White |
|
10:15-12:00 | Application codes/characteristics
We ask the following speakers to prepare brief 10 minute
presentations of computational issues relative to their specific codes.
Pitch your talk to the CCS and Cray representatives; low on physics,
high on computational issues.
- Stocks: LSMS code
- Gygi: JEEP
- Canning: FLAPW
- Modine: Socorro
- Troyer: QMC
- Jarrell/Maier: DCA code
- Chelikowsky: TD-DFT code
|
Stocks |
|
12:00-12:30 | Status of porting DCA code to the Cray X1 |
White/Levesque |
|
12:30-3:00 | LUNCH (hotel restaurant)
Banquet/catering staff will lock and unlock doors while attendees are
out of conference room. Just go to the registration desk and ask for
catering staff to unlock doors. |
|
3:00-3:30 | Restart (BREAK)
Hike and Bike Healthy snacks: trail mix, fruit kabobs, veggie dips, juice,
water, caffeine-free diet drinks |
|
3:30-3:40 | Why are we here, again? | Schulthess |
|
3:40-6:30 | Discussion of Materials Science Projects for
Ultra-scale computing
- Follow up White Papers on Ultra-computing with Specifics for X1
- Prioritize Application Codes for Implementation on Cray X1
- Develop list of partners
|
Schulthess/Stocks |
|
6:30-7:30 | DINNER
Antipasto display: A selection of cured meats and cheeses to include Prosciutto, Provolone,
Assorted Salami, Mozzarella, Black and Green Olives and Marinated Artichoke
Hearts, served with Italian Bread |
|
7:30-9:00 | Begin development of white papers |
Schulthess/Stocks |
|
9:00 | ADJOURN |
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