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. © 2011 IEEE.
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Chen, J., Fu, L., & Yang, H. (2011). Parallel efficiency and parametric optimization in CASTEP. In Proceedings - 2011 4th International Symposium on Parallel Architectures, Algorithms and Programming, PAAP 2011 (pp. 14–18). https://doi.org/10.1109/PAAP.2011.56
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