1. Supercomputing at the University of Arkansas Amy Apon, Ph.D. Oklahoma Supercomputing Symposium October 5, 2005

2. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 2 Outline of Talk What is the status of supercomputing at the University of Arkansas? –Also in relation to other institutions Why do supercomputing at our institution? How did we get this far? –Acquiring Red Diamond What comes next?

3. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 3 The Status of Supercomputing at the University of Arkansas Red Diamond supercomputer –Number 379 on the Top 500 list, June, 2005 –128 node (256 processor) –1.349 TFlops (trillion floating point operations/sec) –First supercomputer in Arkansas –$213K from NSF MRI grant, 08/04, Apon PI Co-PIs Pulay, Fu, Bellaiche, Deaton, Selvam, Mattioli, Thompsons, Johnston –Substantial match from the University –Substantial gift from Dell

4. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 4 Significance of Red Diamond Places the University of Arkansas among about 40 peer academic institutions, public and private, holding this quality of resource –As measured by the Top 500 list of the fastest computers in the world, released every June and November

5. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 5 Other Academic Supercomputing Sites (partial list only – the map shows the Members of the Coalition for Academic Scientific Computation) … also include sites in Kansas, Nebraska, Missouri, Alabama, South Carolina, Minnesota, Wisconsin, Maryland, Delaware, and Oregon

6. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 6 Ranking in Top 500 list, academics in the U.S. by state (Source: http://www.top500.org)http://www.top500.org StateJun '05 Rank (29)Nov ‘04 Rank (34)Jun ‘04 Rank (39)Nov ’03 (41) Virginia1473 Illinois20,38,47,4810, 225, 15, 4064, 35, 195, 259 Penn33,68,39534, 222, 480, 48425, 295, 29712, 142, 154, 156 California37,43,63,66,71,108,16225, 31, 37, 62, 44423, 43, 44, 276, 38763, 137, 171 Utah53367141, 230, 313177, 248 *Oklahoma54253 Mass59473 Texas74,427,44140, 248, 44958, 198, 270, 41126, 198, 260, 355 New York117,200,242,326123, 152, 194, 30895, 14738, 68 Tennessee129413199 *Alaska136,34276, 20356, 15472, 102, 355 *Louisiana147826530 Maryland166 Arizona24915911853 Minnesota307359442 *Mississippi367211160166 *Arkansas379 *Kentucky373,468348221117, 302 Florida394,498221, 29619092 Indiana334218114 Georgia376233 Ohio456274, 344180 *Nebraska477292317 New Jersey333173 Delaware453218 North Carolina183, 395 Michigan295 *EPSCOR States

7. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 7 Why do supercomputing? An opportunity for funding! Continuing supercomputing capability and federal funding levels are correlated!!

8. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 8 Federal Funding Directions President's Information Technology Advisory Panel encourages the growth of "computational science," or the use of computers to complement experiments and theoretical research. The panel calls for more federal spending on supercomputing (Source: Chronicle Daily News 04-15-2005)

9. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 9 Benefits to Campus Users of a Supercomputing Center Over time, we can refocus existing resources to a high-quality centrally-managed facility – avoids duplication of resources on campus –Eliminate need for departmental and research group clusters –Reduce cost for software licenses, startup funds –Be a focus for supercomputing activity on campus Can be an attraction in recruiting top faculty and Ph.D. students We have infrastructure to support a larger system –We can work on larger problems We become more competitive in grant applications

10. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 10 How did we get this far? Acquiring Red Diamond MRI – Major Research Instrumentation grant from the National Science Foundation Only three MRI proposals can be submitted from an institution The first year we tried we did not make the campus cut –Amazingly, not everyone believes that we need supercomputing!!

11. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 11 NSF MRI Proposal Funding is granted based on the quality of research Geeky computer science types need not apply –Just evaluating the benefits of a high-performance network, multi-core processors, even compiler optimizations is probably not enough Need to demonstrate the need for computing power for science and engineering research

12. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 12 Computational Research at the University of Arkansas Development of middleware tools (Array Files) for managing, locating, and indexing data for large-scale out-of-core computational chemistry applications. –This research is inherently interdisciplinary and results are applicable to many other projects in this proposal.

13. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 13 Computational Research at the University of Arkansas Computational chemistry in two major areas, including: –The development of a parallel Coupled-Cluster Singles and Doubles (CC-SD) code which will run efficiently on a distributed memory system, and –The development of an efficient parallel version of our Fourier Transform Coulomb (FTC) method for large-scale density functional calculations. New formulas for new drugs!

14. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 14 Computational Research at the University of Arkansas Materials science, using a state-of-art first- principles density-functional theory (DFT) computational approach. The research includes the study of novel nanostructure materials that possess unusual properties of technological importance, in particular: –Nanostructures of ferroelectric (FE) and piezoelectric oxides which exhibit many electrical, mechanical, and structural properties that are not shared by other materials Semiconductor nanomaterials!

15. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 15 Computational Research at the University of Arkansas DNA sequence design and analysis of large sets of sequences for biotechnology and nanotechnology applications. –The computing equipment proposed here will accelerate the search for large sets of non- crosshybridizing DNA sequences. –These sequences will form a large library for use in DNA computations or nanotechnology New ways to store huge amounts of information!

16. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 16 Computational Research at the University of Arkansas Multiscale modeling, including: –The computation of electronic and optical properties of nanodevices, the investigation of the issues in multiscale modeling –Multiscale modeling of crack propagation in alloys and metals Models of tornados!

17. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 17 Computational Research at the University of Arkansas Other projects Models of volcanos Next generation networking Geospatial databases Data mining

18. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 18 Observations from an MRI panel Base the equipment request on research drivers Request an appropriately sized resource –For the problem –And with appropriate subcomponents An error in the resource description is more easily forgiven than perceived deficiencies in the research, but either can kill the proposal

19. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 19 What Comes Next? UofA Current Challenges Education of researchers, faculty & students –Some of our best scientists still need education on how to use a distributed memory parallel computer, including MPI, compiler tools System administration –Don’t underestimate the amount of time to administrate a large system – it does not scale linearly!!

20. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 20 What Comes Next? UofA Current Challenges Supercomputing operations –Keep the AC on –Power –UPS –Space Usage policies, administration –How do you incorporate usage from new faculty? –How do you partition usage fairly?

21. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 21 What Comes Next? UofA Current Challenges Future grant applications –Lifespan of a supercomputer is about three years! Funding models for on-going operations –How will basic systems administration and project director be funded?

22. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 22 What Comes Next? We are Increasing campus-level support for HPC Expanding our computational science and engineering activities –New researchers and domain areas Collaborating (via grid computing) –Within the state –Regionally (OU, GPN, SURA) Expanding access to National Lambda Rail

23. Amy Apon, Ph.D. ● Oklahoma Supercomputing Symposium ● October 5, 2005 23 Questions? Contact information: http://hpc.uark.edu http://comp.uark.edu/~aapon aapon@uark.edu