Parallel MP2-energy evaluation: Simulated shared memory approach on distributed memory parallel machines

✍ Scribed by Limaye, Ajay C.

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 155 KB
• Volume: 18
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199703)18:4<552::aid-jcc8>3.0.co;2-s

✦ Synopsis

A parallel algorithm for four-index transformation and MP2 energy evaluation, Ž . 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, therefore, spreads Ž 3 . Ž 2 . the O n memory requirement across the processors, reducing it to O n . In this sense, the scheme superimposes a shared memory architecture onto the distributed memory setup. A detailed analysis of the algorithm is presented for networks with 4, 6, 8, 10, and 12 processors employing a smaller test case of 86 contractions. Model direct MP2 calculations for systems of sizes ranging from 160 to 238 basis functions are reported for 11-and 22-processor networks. A gain of at least 40% and above is observed for the larger systems.