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Full Record Details
DOI
10.5286/raltr.2018004
Persistent URL
http://purl.org/net/epubs/work/38143050
Record Status
Checked
Record Id
38143050
Title
Using mixed precision within DL_POLY's force and energy evaluations: short-range two-body interactions
Contributors
HS Thorne (STFC Rutherford Appleton Lab.)
Abstract
Huge developments were made in molecular dynamics simulation methods in the last two decades, particularly in the ability to use large scale parallel platforms. In this report, we consider the use of mixed precision within DL POLY 4, a molecular dynamics simulation code developed by CCP5. In particular, we investigate using mixed precision within the calculations relating to the short-range force and energy contributions between an atom/ion and a near-by neighbour. We investigate the Ewald real-space kernel, the van der Waals potential calculations and the metal potential calculations.
Organisation
STFC
,
SCI-COMP
,
HC
Keywords
Funding Information
Related Research Object(s):
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-2018-004. STFC, 2018.
RAL-TR-2018-004.pdf
2018
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