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Contents
1. Introduction
1.1 The dCSE Project
1.2 Summary of Progress
2. Castep Performance on HECToR (Work Package 0)
2.1 General Castep Performance
2.2 Benchmarks
2.2.1 FFT
2.2.2 Maths Libraries (BLAS)
2.2.3 Compiler
2.2.4 Node Usage
2.3 Baseline
2.4 Analysis
3. Band-Parallelism (Work Package 1)
3.1 Introduction
3.2 Programming
3.3 Benchmarking and Performance
4. Distributed Diagonaliser and Inverter (Work Package 2)
4.1 Introduction
4.2 Programming
4.3 ScaLAPACK Performance
4.4 Castep Performance
5. Independent Band Optimisation (Work Package 3)
5.1 Introduction
5.2 Performance
6. Final Thoughts
6.1 HECToR as a Development Machine
Bibliography
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1. Introduction
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castep_performance_xt
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castep_performance_xt
Sarfraz A Nadeem 2008-09-03