Computer Science in UNEDF George Fann, Oak Ridge National Laboratory Rusty Lusk, Argonne National Laboratory Jorge Moré, Argonne National Laboratory Esmond Ng, Lawrence Berkeley National Laboratory Ken Roche, Oak Ridge National Laboratory Masha Sosonkina, Ames Laboratory

Argonne National Laboratory Goals of the Computer Science Efforts in the UNEDF SciDAC Work with specific physicists in the project to improve particular UNEDF component codes Create methods and software that are useful to other codes in UNEDF Create methods and software that may be useful to other high-performance scientific applications

Argonne National Laboratory The Collaborations Large-Scale Eigenvalue Calculations –James Vary (Iowa State), Esmond Ng, Chao Yang (LBNL) Asynchronous Dynamic Load-Balancing Library –Steven Pieper (ANL), Rusty Lusk (ANL) Multiresolution Methods for Nuclear DFT-Based Methods –Witold Nazarewicz (UT), David Dean (ORNL/UT), George Fann (ORNL) Coupled Cluster Expansions –David Dean (ORNL/UT), Ken Roche (ORNL) Performance Analysis and Optimization –Witold Nazarewicz (UT), Jorge Moré, Boyana Norris, Jason Sarich (ANL) Implementation of 3D-lattice scalable nuclear static and time-dependent Density Functional Theory (DFT) –Aurel Bulgac (UW), Ken Roche (ORNL) Usability and Automatic Deployment –James Vary (Iowa State U.), Masha Sosonkina (Ames Lab)

Argonne National Laboratory Where the CS Collaborations Fit In Dean Roche Pieper Lusk Vary Ng/Sosonkina Nazarewicz Fann Nazarewicz Moré/Norris Bulgac Roche Physicists Computer Scientists Bulgac Roche

Argonne National Laboratory INCITE Award Title: Computational Nuclear Structure Awardees (all in UNEDF): –David Dean, Oak Ridge National Laboratory –James Vary, Iowa State University –Witold Nazarewicz, University of Tennessee and ORNL –Steven Pieper, Argonne National Laboratory Computer Resources awarded: –10,000,000 processor-hours on Argonne’s IBM BlueGene P –7,500,000 processor-hours on Oak Ridge’s Cray XT-4 Much of the computer science work described here is targeted at scaling up the relevant codes to take advantage of the power of the leadership class machines.

Argonne National Laboratory Testimonials “We have made considerable progress and much more is in the pipeline. These collaborations between physicists and computer scientists have been critical to making rapid progress.” -- James Vary, Iowa State “I think all us are working as a team very well on this project which ultimately will enable the GFMC program to use 10,000's of processors. Without this collaboration, I see no way that the GFMC program would be able to effectively use the next generation of supercomputers. I also think that my needs are helping to define a package, being written by computer-science professionals, that will be useful to others.” -- Steve Pieper, Argonne National Laboratory “In general, there is a great level of satisfaction on the collaboration with our CS colleagues.” -- Witold Nazarewicz, Oak Ridge

Argonne National Laboratory End of CS Overview