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ZENODO
Report . 2023
License: CC BY NC ND
Data sources: ZENODO
ZENODO
Report . 2023
License: CC BY NC ND
Data sources: Datacite
ZENODO
Report . 2023
License: CC BY NC ND
Data sources: Datacite
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Future-proof parallelism for plane-wave DFT in CASTEP

descriptionPublicationkeyboard_double_arrow_right Report 01 Jan 2023 English Publisher:Zenodo
Authors: Durham, Ben; Higgins, Ed; Smith, Matt; Hasnip, Phil;

doi: 10.5281/zenodo.14960782 , 10.5281/zenodo.14960783

Future-proof parallelism for plane-wave DFT in CASTEP

Abstract

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.

This work was funded under the embedded CSE programme of the ARCHER2 UK National Supercomputing Service (http://www.archer2.ac.uk).

Related Organizations
Keywords

ARCHER2, CASTEP, eCSE

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
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