High Throughput Parallel Molecular Dynamics

Title: High Throughput Parallel Molecular Dynamics

Speaker: Steven Cox, RENCI Cyberinfrastructure Engagement Lead


High Throughput Computing (HTC) is a mature capability often accompanied by highly scalable workflow management infrastructure. Recent developments in the Open Science Grid (OSG) community extend 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.