Architectural Comparisons for a Quantum Monte Carlo Application

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. KeywordsQuantum Monte Carlo, Field-Programmable Gate Arrays, Multi-core processors, Graphics Processing Units.