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DOI 10.5286/raltr.2018003
Persistent URL http://purl.org/net/epubs/work/38143030
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Record Id 38143030
Title Using mixed precision within DL_POLY's force and energy evaluations: long-range interactions and fast Fourier transforms
Abstract DL POLY 4 is a molecular dynamics simulation code developed by CCP5. In this report, we consider the use of a simple mixed-precision methodology within the Smoothed Particle Mesh Ewald (SPME) method for systems with long-ranged ionic interactions. We show that such a method can be successfully used within DL POLY and that, for some of the test problems, the overall execution time was reduced by 14%.
Organisation STFC , SCI-COMP , HC
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Licence Information: Creative Commons Attribution 4.0 International (CC BY 4.0)
Language English (EN)
Type Details URI(s) Local file(s) Year
Report RAL Technical Reports RAL-TR-2018-003. STFC, 2018. RAL-TR-2018-003.pdf 2018