Scalability of DL_POLY on High Performance Computing Platform

Mabule Samuel Mabakane, Daniel Mojalefa Moeketsi, Anton Lopis


This paper presents a case study on the scalability of several versions of the molecular dynamics code (DL_POLY) performed on South Africa‘s Centre for High Performance Computing e1350 IBM Linux cluster, Sun system and Lengau supercomputers. Within this study different problem sizes were designed and the same chosen systems were employed in order to test the performance of DL_POLY using weak and strong scalability. It was found that the speed-up results for the small systems were better than large systems on both Ethernet and Infiniband network. However, simulations of large systems in DL_POLY performed well using Infiniband network on Lengau cluster as compared to e1350 and Sun supercomputer.


E1350 IBM Linux cluster; Sun system; Lengau supercomputer; Ethernet network; Infiniband network; DL_POLY; weak scalability; strong scalability

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Copyright (c) 2017 Mabule Samuel Mabakane, Daniel Mojalefa Moeketsi and Anton S. Lopis

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