Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code

Conference · Mon Apr 25 00:00:00 EDT 2005

OSTI ID:878196

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

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 between 1024 and 32,768 CPUs. Measurements of performance by means of hardware counters show that 37% of the peak FPU performance can be attained.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 878196
• Report Number(s): UCRL-CONF-211703; TRN: US200611%%42
• Resource Relation: Conference: Presented at: Supercomputing 05, Seattle, WA, United States, Nov 12 - Nov 18, 2005
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
EFFICIENCY
IMPLEMENTATION
PERFORMANCE