More Power to the Many: Scalable Ensemble-based Simulations and Data Analysis -- Shantenu Jha

This talk has two tracks: (i) the development of building block based middleware to support the efficient execution of task parallel applications, and (ii) the application of this middleware to scientific applications.

In the first track we will describe RADICAL-Pilot and characterize its performance to execute 4096 concurrent MPI tasks over 128K cores on a Cray supercomputer. We will then discuss how it forms the runtime system for MIDAS (MIddleware for Data-intensive AnalysiS) and ExTASY (Extensible Tools for Advanced Sampling and analYsis).

In the second track we will discuss the application of developed middleware to the analysis of bimolecular trajectory, and the application of ExTASY to explore the same conformational space of Bovine pancreatic trypsin inhibitor (BPTI) as was done by D.E Shaw et al 2010, but so as to enable the study of more complex proteins at longer time scales. Ongoing studies on BlueWaters have helped to pinpoint the parameters to improve sampling and are being benchmarked for computational efficiency agains the work of D. E. Shaw et al 2010 for BPTI.