1. Building A Scalable Forward Flux Sampling Framework using Big Data and HPC
- Author
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Ryan S. DeFever, Linh B. Ngo, Jon Kilgannon, Sapna Sarupria, Walter Hanger, and Amy Apon
- Subjects
010304 chemical physics ,Computer science ,business.industry ,Distributed computing ,Big data ,Sampling (statistics) ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Supercomputer ,computer.software_genre ,01 natural sciences ,Software framework ,Computer cluster ,0103 physical sciences ,Scalability ,Rare events ,Data-intensive computing ,0210 nano-technology ,business ,computer - Abstract
Forward 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 support large scale FFS simulations. This enables studies of rare events in complex molecular systems on commodity cluster computing systems.
- Published
- 2019
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