Parallel Fock Matrix Construction Algorithm for Molecular Orbital Calculation Specific Computer

Hiroaki UMEDAa,b*, Yuichi INADOMIa,b, Hiroaki HONDAc and Umpei NAGASHIMAa,b

aCREST, Japan Science and Technology Agency
4-1-8 Honcho Kawaguchi, Saitama, 332-0012 Japan
bGrid Technology Research Center, National Institute of Advanced Industrial Science and Technology
Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568 Japan
cResearch Division, Computing and Communications Center, Kyushu University
6-10-1 Hakozaki, Higashi-Ku, Fukuoka, 812-8581 Japan

(Received: July 4, 2005; Accepted for publication: August 23, 2005; Published on Web: November 18, 2005)

Parallel Fock matrix construction algorithm for molecular orbital (MO) calculation specific computer (Figure 1) has been developed. MO-specific computer consists of massive custom processors to calculate two-electron integrals on the EHPC platform system (Figure 2), which have layered architecture (Figure 3). In order to obtain high parallelization efficiency for Fock matrix construction (Figure 5) on the layered architecture, multi-level dynamic load balance scheme (Figure 6) is adopted to get better load balance and to localize communications within a tree structure of Tree-Comm network API. Parallelized Fock matrix construction routine was implemented into GAMESS ab initio program on EHPC platform system, which uses SH4 processor instead of special purpose LSI. Benchmark result on 63 worker SH4 processor system shows extremely high parallelization efficiency (Table 1, Figure 8) on the platform system.

Keywords: EHPC(Embedded High Performance Computing), Molecular orbital specific computer, Multi-level dynamic load balance scheme, Parallel Fock matrix construction algorithm, Platform system with layered architecture

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