Title :
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
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;
Conference_Titel :
Parallel Architectures, Algorithms and Programming (PAAP), 2011 Fourth International Symposium on
Conference_Location :
Tianjin
Print_ISBN :
978-1-4577-1808-3
DOI :
10.1109/PAAP.2011.56
