Mabakane, Mabule SMoeketsi, Daniel MLopis, Anton S2018-01-042018-01-042017-12Mabakane, M.S., Moeketsi, D.M. and Lopis, A.S. 2017. Scalability of DL_POLY on High Performance Computing Platform. South African Computer Journal, vol. 29(3): 81-941015-7999http://dx.doi.org/10.18489/sacj.v29i3.405http://sacj.cs.uct.ac.za/index.php/sacj/article/view/405http://hdl.handle.net/10204/9905This article is published under a Creative Commons Attribution-NonCommercial 4.0 International LicenseThis 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.enDL_POLYE1350 IBM Linux clusterEthernet networkInfiniband networkLengau supercomputerStrong scalabilitySun systemWeak scalabilityScalability of DL_POLY on High Performance Computing PlatformArticleMabakane, M. S., Moeketsi, D. M., & Lopis, A. S. (2017). Scalability of DL_POLY on High Performance Computing Platform. http://hdl.handle.net/10204/9905Mabakane, Mabule S, Daniel M Moeketsi, and Anton S Lopis "Scalability of DL_POLY on High Performance Computing Platform." (2017) http://hdl.handle.net/10204/9905Mabakane MS, Moeketsi DM, Lopis AS. Scalability of DL_POLY on High Performance Computing Platform. 2017; http://hdl.handle.net/10204/9905.TY - Article AU - Mabakane, Mabule S AU - Moeketsi, Daniel M AU - Lopis, Anton S AB - 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. DA - 2017-12 DB - ResearchSpace DO - 10.18489/sacj.v29i3.405 DP - CSIR KW - DL_POLY KW - E1350 IBM Linux cluster KW - Ethernet network KW - Infiniband network KW - Lengau supercomputer KW - Strong scalability KW - Sun system KW - Weak scalability LK - https://researchspace.csir.co.za PY - 2017 SM - 1015-7999 T1 - Scalability of DL_POLY on High Performance Computing Platform TI - Scalability of DL_POLY on High Performance Computing Platform UR - http://hdl.handle.net/10204/9905 ER -