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Performance evaluation for petascale quantum simulation tools

This paper describes the performance evaluation and analysis of a set of open source petascale quantum simulation tools for nanotechnology applications. The tools of interest are based on the existing real- space multigrid (RMG) method. In this work we take a reference set of these tools and evaluate their performance with the help of performance evaluation libraries and tools such as TAU and PAPI. The goal is to develop an in-depth understanding of their performance on Teraop leadership platforms, and moreover identify possible bottlenecks and give suggestions for their removal. The measurements are being done on ORNL's Cray XT4 system (Jaguar) based on quad-core 2.1 GHz AMD Opteron processors. Proling is being used to identify possible performance bottlenecks and tracing is being used to try to determine the exact locations and causes of those bottlenecks. The results so far indicate that the methodology followed can be used to easily produce and analyze performance data, and that this ability has the potential to aid our overall eorts