Integrating Performance Tools with Large-Scale Scientific Software

Modern performance tools provide methods for easy integration into an application for performance evaluation. For a large-scale scientific software package that has been under development for decades and with developers around the world, several obstacles must be overcome in order to utilize modern performance tools and explore performance bottlenecks. In this paper, we present our experience in integrating performance tools with one popular computational chemistry package. We discuss the difficulties we encountered and the mechanisms developed to integrate performance tools into this code. With performance tools integrated, we show one of the initial performance evaluation results, and discuss what other challenges we are facing to conduct performance evaluation for large-scale scientific packages.