The open archive for STFC research publications

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
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
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