Building A Scalable Forward Flux Sampling Framework using Big Data and HPC
TimeWednesday, July 311:30pm - 2pm
DescriptionForward flux sampling (FFS) is an established
scientific method for sampling rare events in molecular simulations. However, as the difficulty of the scientific problem increases, the amount of data and the number of tasks required for FFS is challenging to manage with traditional scripting tools and languages for high performance computing. The SAFFIRE
software framework has been developed to address
these challenges. SAFFIRE utilizes Hadoop to manage a large
number of tasks and data for large scale FFS simulations.
The framework is shown to be highly scalable and able to
the support large scale FFS simulations. This enables studies of rare events in complex molecular systems on commodity
cluster computing systems.