MPQC: Performance Analysis and Optimization
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
MPQC (Massively Parallel Quantum Chemistry) is a widely used computational quantum chemistry code. It is capable of performing a number of computations commonly occurring in quantum chemistry. In order to achieve better performance of MPQC, in this report we present a detailed performance analysis of this code. We then perform loop and memory access optimizations, and measure performance improvements by comparing the performance of the optimized code with that of the original MPQC code. We observe that the optimized MPQC code achieves a significant improvement in the performance through a better utilization of vector processing and memory hierarchies.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1169489
- Report Number(s):
- LBNL-6076E
- Country of Publication:
- United States
- Language:
- English
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