Published August 2023
| Version 1.0
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Future-proof parallelism for plane-wave DFT in CASTEP
Authors/Creators
- 1. School of PET, University of York
- 2. IT Services, University of York
Description
The aim of this eCSE was to substantially improve the parallel performance of the CASTEP materials modelling program, reducing the time-to-science and extending the range of cores which may be used efficiently. This was to be accomplished by; re-engineering CASTEP’s main distributed-memory parallel decomposition, and extending and optimising CASTEP’s shared-memory parallelism.
Notes
This work was funded under the embedded CSE programme of the ARCHER2 UK National Supercomputing Service (http://www.archer2.ac.uk).
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eCSE_CASTEP_parallelism_final_report.pdf
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