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AIST TODAYNo.14 Autumn 2004


Development of Buffer Method in Parallelized Molecular Orbital Calculation


The modified direct SCF-MO method (buffer method) was developed to improve the parallelization efficiency in Fock matrix generation by using a PC cluster that does not have secondary storage on each processor. In this method, in the first SCF cycle, part of the electron repulsion integrals is stored in a buffer (unused memory) and the stored integrals are reused in subsequent SCF cycles. This simple method achieved super-linear scalability.

Figure
Parallelization efficiencies of buffer method with various buffer sizes
*Test data: target molecule was Crambin (46 amino-acid residues, 642 atoms), basis set was STO-3G (1974 basis functions)

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AIST Today Vol. 4, No.9 (2004) 22



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