Research work · 2011

Parallel Efficiency and Parametric Optimization in CASTEP

Jun Chen, Liangjie Fu, Huaming Yang

International Symposium on Parallel Architectures, Algorithms and Programming

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.

DOI: 10.1109/paap.2011.56