Running GROMACS on AWS ParallelCluster

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AWS provides a wide range of HPC services such as AWS ParallelCluster, Amazon FSx for Lustre, Elastic Fabric Adapter (EFA) and NICE DCV to provide scaling, performance and graphics-accelerated environment for heavy Molecular Dynamics (MD) workloads.

In this workshop, we’ll walk through these services, providing scripts and templates to set up a HPC system with EFA and Amazon FSx for Lustre to run a GROMACS workload. We will also detail some best practices to optimize scalability and performance of the simulation itself.