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Programmability of the HPCS Languages: A Case Study with a Quantum Chemistry Kernel (Extended Version)

Description: As high-end computer systems present users with rapidly increasing numbers of processors, possibly also incorporating attached co-processors, programmers are increasingly challenged to express the necessary levels of concurrency with the dominant parallel programming model, Fortran+MPI+OpenMP (or minor variations). In this paper, we examine the languages developed under the DARPA High-Productivity Computing Systems (HPCS) program (Chapel, Fortress, and X10) as representatives of a different parallel programming model which might be more effective on coming high-performance systems. The application used in this study is the Hartree-Fock method from quantum chemistry, which combines access to distributed data with a task-parallel algorithm and is characterized by significant irregularity in the computational tasks. We present several different implementation strategies for load balancing of the task parallel computation, as well as distributed array operations, in each of the three languages. We conclude that the HPCS languages provide a wide variety of mechanisms for expressing parallelism, which can be combined at multiple levels, making them quite expressive for this problem.
Date: April 1, 2008
Creator: Shet, Aniruddha G; Elwasif, Wael R; Harrison, Robert J & Bernholdt, David E
Partner: UNT Libraries Government Documents Department

Theory, Modeling and Simulation Annual Report 2000

Description: This annual report describes the 2000 research accomplishments for the Theory, Modeling, and Simulation (TM&S) directorate, one of the six research organizations in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL). EMSL is a U.S. Department of Energy (DOE) national scientific user facility and is the centerpiece of the DOE commitment to providing world-class experimental, theoretical, and computational capabilities for solving the nation's environmental problems.
Date: November 1, 2001
Creator: Dixon, David A.; Garrett, Bruce C.; Straatsma, Tp; Jones, Donald R.; Studham, Ronald S.; Harrison, Robert J. et al.
Partner: UNT Libraries Government Documents Department

Theory, Modeling and Simulation Annual Report 2000

Description: This annual report describes the 2000 research accomplishments for the Theory, Modeling, and Simulation (TM and S) directorate, one of the six research organizations in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL). EMSL is a U.S. Department of Energy (DOE) national scientific user facility and is the centerpiece of the DOE commitment to providing world-class experimental, theoretical, and computational capabilities for solving the nation's environmental problems.
Date: November 1, 2001
Creator: Dixon, David A; Garrett, Bruce C; Straatsma, TP; Jones, Donald R; Studham, Scott; Harrison, Robert J et al.
Partner: UNT Libraries Government Documents Department