Because it has 0(N5) operations, a low computation to data transfer ratio, and is a compact piece of code, the four-index transformation is a good test case for parallel algorithm development of electronic structure calculations. We present an algorithm primarily designed for distributed-memory mach
Portable, parallel transformation: Distributed-Memory approach
β Scribed by Covick, Lawrence A.; Sando, Kenneth M.
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 817 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0192-8651
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β¦ Synopsis
The four-index transformation has a high ratio of data transfer to computation making it a potential "bottleneck" for parallel correlation energy determination. We present formulas for the communication times on different parallel architectures for an algorithm that is primarily designed for distributed-memory machines. We also implemented the algorithm on two shared-memory parallel computers, the Encore Multimax and the Alliant FX-8, and measured wall clock times for several problem sizes and processor configurations.
π SIMILAR VOLUMES
A parallel algorithm for four-index transformation and MP2 energy evaluation, Ε½ . for distributed memory parallel MIMD machines is presented. The underlying serial algorithm for the present parallel effort is the four-index transform. The scheme works through parallelization over AO integrals and, t
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