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Sarje, Abhinav
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report
MPQC: Performance Analysis and Optimization
Abstract
MPQC (Massively Parallel Quantum Chemistry) is a widely usedcomputational quantum chemistry code. It is capable of performing a number ofcomputations commonly occurring in quantum chemistry. In order to achieve betterperformance of MPQC, in this report we present a detailed performance analysisof this code. We then perform loop and memory access optimizations, and measureperformance improvements by comparing the performance of the optimized code withthat of the original MPQC code. We observe that the optimized MPQC code achievesa significant improvement in the performance through a better utilization ofvector processing and memory hierarchies.