ITR/SY: SmartApps: An Application Centric Approach to Scientific Computing

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State-of-the-art run-time systems are a poor match to diverse, dynamic distributed applications because they are designed to provide support to a wide variety of applications, without much customization to individual specific requirements. Little or no information flows from the application to the run-time system to allow the latter to fully tailor its services to the application. As a result, the performance is disappointing. To address this problem, this project will pursue application-centric computing, or Smart Applications (SMARTAPPS). The overriding philosophy of SMARTAPPS is "measure, compare, and adapt if beneficial." That is, the application will continually monitor its performance and the available resources to determine if, and by how much, the application could improve its performance by restructuring. Then, if the potential performance benefit outweighs the projected overhead costs, the application will restructure itself and the underlying system accordingly. This process occurs continuously to adapt to the dynamic needs of the application and the availability of system resources. The adaptation can occur at various levels including selection of an algorithmic approach suitable for the current problem, run-time parallelization and other related compiler optimizations, tuning reconfigurable OS services (e.g. scheduling policy), and system configuration (e.g., selecting which computational resources to use). The SMARTAPPS framework provides performance monitoring and modeling components, as well as mechanisms for performing the actual restructuring, to integrate these levels of adaptation.This project will test SMARTAPPS on several important computational science applications and representative platforms throughout the development process. From computational physics, it will study discrete-ordinates codes that simulate subatomic particle transport. From computational biology, it will study a molecular dynamics code and a code that simulates protein folding and ligand binding (also known as drug docking). SMARTAPPS will be developed and run on current distributed, heterogeneous platforms, including the ASCI machines, large NUMA machines, networks of workstations, and, ultimately, the Grid.