2948

Architectural Comparisons for a Quantum Monte Carlo Application

Akila Gothandaraman, Rick Weber, Gregory D. Peterson, Robert J. Hinde, Robert J. Harrison
Department of Electrical Engineering and Computer Science, University of Tennessee, Knoxville, Knoxville, USA
Symposium on Application Accelerators in High Performance Computing, 2009 (SAAHPC’09)

@conference{gothandaraman2009architectural,

   title={Architectural Comparisons for a Quantum Monte Carlo Application},

   author={Gothandaraman, A. and Weber, R. and Peterson, G.D. and Hinde, R.J. and Harrison, R.J.},

   booktitle={Symposium on Application Accelerators in High Performance Computing},

   year={2009}

}

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Recent technological advances have led to a number of emerging platforms such as multi-cores, reconfigurable computing, and graphics processing units. We present a comparative study of multi-cores, field-programmable gate arrays, and graphics processing units for a Quantum Monte Carlo chemistry application. The speedups of these implementations are measured relative to a multi-core implementation and the accuracy of each implementation compared against the double-precision CPU implementation. The Brook+ AMD implementation shows the best overall speedup and accuracy, with the mixed-precision NVIDIA CUDA implementation outperforming the Brook+ implementation for larger atomic clusters with a slightly lower accuracy than the Brook+ and FPGA implementations.
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