Parallel Efficiency and Parametric Optimization in CASTEP

Author

Chen, Jun ; Fu, Liangjie ; Yang, Huaming

Author_Institution

High Performance Comput. Center, Central South Univ., Changsha, China

fYear

2011

fDate

9-11 Dec. 2011

Firstpage

14

Lastpage

18

Abstract

Parallel efficiency is always a fundamental research field in high performance computing. This paper focuses on parallel computing at high performance computing cluster with CASTEP program, discusses multi-core parallel efficiency in CASTEP, and analyses the influence of the main calculation parameters upon total CPU time and memory usage in case study, such as CPU cores(CPUs), cutoff energy, k-point, and supercell size. The paper also rationalizes and optimizes in detail the better use of limited computing resources under special circumstances.

Keywords

multiprocessing systems; optimisation; parallel processing; performance evaluation; CASTEP; CPU cores; cutoff energy; high performance computing cluster; k-point; memory usage; multicore parallel efficiency; parallel computing; parallel efficiency; parametric optimization; supercell size; Discrete Fourier transforms; Electronic mail; High performance computing; Materials; Optimization; Parallel processing; Software; CASTEP; DFT; parallel efficiency; parametric optimization;

fLanguage

English

Publisher

ieee

Conference_Titel

Parallel Architectures, Algorithms and Programming (PAAP), 2011 Fourth International Symposium on

Conference_Location

Tianjin

Print_ISBN

978-1-4577-1808-3

Type

conf

DOI

10.1109/PAAP.2011.56

Filename

6128468