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Optimization of the Generalized Valence Bond Method for Vector Processors
Author(s) -
Bair Raymond A.
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070413
Subject(s) - computer science , benchmark (surveying) , parallel computing , wave function , valence (chemistry) , computational science , ibm , physics , atomic physics , quantum mechanics , optics , geodesy , geography
The Generalized Valence Bond [GVB(pp)] multiconfiguration self‐consistent field wave function optimization program has undergone substantial revision in migration from serial scalar computers (like IBM and VAX) to the FPS‐164, a minisupercomputer. Many of the code optimization strategies applied to the GVB program are portable and applicable to a wide range of scientific application codes. In benchmark calculations, the optimized FPS‐164 program, GVB164, is 6.5 times faster than the initial FPS‐164 implementation, both programs storing the two‐electron integral list on disk. GVB164 runs 30 times faster in wall time (limited by the FPS‐164 disk access speed) than a reference version of GVB2P5 on the VAX 11/780. The performance of GVB164 nearly doubles again when all of the two‐electron integrals can be stored in main memory.