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Large-scale Molecular Dynamics Simulation with Forward Flux Sampling on Hadoop
Graduate Research and Discovery Symposium (GRADS)
  • Pengfei Xuan
  • Yueli Zheng
  • Sapna Sarupria
  • Amy Apon
Advisor
Amy Apon
Document Type
Poster
Department
Computer Science
Publication Date
4-1-2013
Abstract

Simulating rare events is extremely difficulty and requires massive computational resources and complex data processing workflow, which is determined by the nature of stochastic systems. To help computational scientists discover hard scientific problems in this area, we built a large-scale molecular dynamics simulation framework integrated with forward flux sampling (FFS) technique on Hadoop ecosystem. In this project, we port the customized FFS workflow to underlying MapReduce-based computing pipeline by using dataflow-driven design pattern and Gromacs application. The early works show that our framework is able to provide a scalable, fault-tolerance and efficient rare events simulation environment over varieties of computing infrastructures, while preserving the flexibility of the original scientific application.

Citation Information
Pengfei Xuan, Yueli Zheng, Sapna Sarupria and Amy Apon. "Large-scale Molecular Dynamics Simulation with Forward Flux Sampling on Hadoop" (2013)
Available at: http://works.bepress.com/amy_apon/1/