[IEEE ACM/IEEE SC 2005 Conference (SC'05) - Seattle, WA, USA (12-18 Nov. 2005)] ACM/IEEE SC 2005 Conference (SC'05) - Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code

✍ Scribed by Gygi, F.; Yates, R.K.; Lorenz, J.; Draeger, E.W.; Franchetti, F.; Ueberhuber, C.W.; de Supinski, B.R.; Kral, S.; Gunnels, J.A.; Sexton, J.C.

• Book ID: 126926273
• Publisher: IEEE
• Year: 2005
• Weight: 340 KB
• Category: Article
• ISBN-13: 9781595930613
• DOI: 10.1109/sc.2005.40

✦ Synopsis

We demonstrate that the Qbox code supports unprecedented large-scale First-Principles Molecular Dynamics (FPMD) applications on the BlueGene/L supercomputer. Qbox is an FPMD implementation specifically designed for large-scale parallel platforms such as BlueGene/L. Strong scaling tests for a Materials Science application show an 86% scaling efficiency