Bridges-2 Webinar Series
Presenting topics to enable the Bridges-2 user community to optimize and accelerate their research
GROMACS on Bridges-2: Optimizing Job Scripts for Performance and Efficiency
June 9, 2023
2:00 pm – 3:00 pm Eastern time
Join us for this webinar describing how to optimize performance of GROMACS on Bridges-2.
Mitchell Dorrell, Pittsburgh Supercomputing Center
mwd@psc.edu
Abstract
There are many factors that affect the performance of a GROMACS job on Bridges-2. This webinar will discuss the run-time options that researchers can explore to get the most out of their allocations. Planned topics include use of exclusive and shared scheduler partitions, use of GPU accelerators, threading implementations and MPI, and balancing computational work between GPUs, CPUs, MPI processes, and OpenMP threads.