Parallel Architectures, Algorithms and Programming, International Symposium on (2011)
Dec. 9, 2011 to Dec. 11, 2011
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/PAAP.2011.56
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.
parallel efficiency; CASTEP; DFT; parametric optimization
L. Fu, H. Yang and J. Chen, "Parallel Efficiency and Parametric Optimization in CASTEP," Parallel Architectures, Algorithms and Programming, International Symposium on(PAAP), Tianjin, China, 2011, pp. 14-18.