Title: RENCI Brown Bag Lecture
Location: Biltmore Conference Room, RENCI HQ, 100 Europa Drive, Suite 540, Chapel Hill
Description: Title: High Throughput Parallel Molecular Dynamics
Speaker: Steven Cox, RENCI Cyberinfrastructure Engagement Lead
Abstract:
High Throughput Computing (HTC) is a mature capability often accompanied by highly scalable workflow management infrastructure. Recent development in the Open Science Grid (OSG) community extends the HTC paradigm with the ability to run small parallel jobs based on the Message Passing Interface (MPI). In the course of this work, workflow tools like Pegasus were also applied to facilitate a hybrid computing model in which molecular dynamics workflows target clusters with a mix of CPUs and GPUs. This model enhances workflow performance while increasing reuse potential.
© 2024 RENCI
