期刊名称：International Journal of Advanced Computer Science and Applications(IJACSA)
印刷版ISSN：2158-107X
电子版ISSN：2156-5570
出版年度：2019
卷号：10
期号：11
页码：144-148
出版社：Science and Information Society (SAI)
摘要：High computational complexity problem, high
computational cost and deal with a big data are the motivation to
study the physical and chemical properties of benzene. Based on
the limitation of memory system, processor speed and huge time
step computation, we propose the implementation of parallel
Gaussian suites of program, particularly the program dealing
with high order Møller–Plesset perturbation theory, on high
performance homogeneous computing platform (HPC) for
predicting the physical and chemical properties of small to
medium size molecules, such as benzene, the subject of the
present work. Besides high accuracy of the geometrical
parameters that can be offered by MP4 simulation, orbital
shapes, HOMO-LUMO energy gaps and spectral properties of
the molecule are among the properties that can be obtained with
accurate prediction. In order to achieve high performance
indicators, we need to execute the program in multiple
instruction and data stream (MIMD) paradigm using
homogenous processors architecture. At the end of this paper, it
is shown that Parallel algorithm of Gaussian program using the
Linda software can be executed and is well suited in both
homogenous and heterogeneous processors. The performance
evaluation is essentially based on run time, temporal
performance, effectiveness, efficiency, and speedup.
关键词：MP4; parallel computing; homogenous platform;
properties of benzene; high performance computing
