Development of a Special-Purpose Processor for Molecular Orbital Calculations

Kenta NAKAMURAa*, Hiroaki HONDAb, Hiroaki UMEDAc, Harunobu KOMATSUd and Kazuaki MURAKAMIa

aDepartment of Informatics, Kyushu University
6-1 Kasuga-koen, Kasuga, Fukuoka, 816-8580, JAPAN
bResearch Division, Computing and Communications Center, Kyushu University
6-10-1 Hakozaki, Higashi-Ku, Fukuoka, 812-8581, JAPAN
cGrid Technology Research Center, National Institute of Advanced Industrial Science and Technology
Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568, JAPAN
dSeiko Epson Corporation
3-3-5 Owa, Suwa, Nagano, 392-0001, JAPAN

(Received: July 12, 2005; Accepted for publication: August 23, 2005; Published on Web: December 3, 2001)

Ab initio molecular orbital (MO) calculation is useful for solving many challenging problems concerning the development of new drugs, chemicals, polymers, materials, and so on. However, large-scale MO calculations have at least two difficulties. The first is the considerable numbers of Electron Repulsion Integral (ERI) computations. The second is the computational complexity of single ERI. We have developed a special purpose LSI embedded high-performance computing system for large-scale MO calculation, called EHPC (Embedded High Performance Computing) system. The considerable number of ERI calculations can be performed efficiently by the hierarchical parallel architecture, and the special purpose processors accelerate the computation of single ERI. Moreover, since these processors are designed for embedded purpose, we can arrange many processors in a compact system. Benchmark calculations using this EHPC system show that the speeds of ERI computations are directly proportional to the number of processors. Estimated power consumption is under 1KW and the volume is 1200 × 650 × 1010mm for a 56 processor system. This EHPC system fills the requirements of many chemists who have to perform large scale MO calculations with personal type high performance computers.

Keywords: Ab initio molecular orbital (MO) calculation, Electron repulsion integral (ERI) computations, High performance computing, Special-purpose LSI, Special-purpose parallel computing system


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