Programmability of the HPCS Languages: A case study with a quantum chemistry kernel

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 XIO) as representatives of a different parallel programming model which might be more effective on emerging 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.