Enabling Message Passing Interface Containers on the LUMI Supercomputer

Containers represent a convenient way of packing applications with dependencies for easy user-level installation and productivity. When running on supercomputers, it becomes crucial to optimize the containers to exploit the performance optimizations provided by the system vendors. In this paper, we discuss an approach we have developed for deploying containerized applications on the LUMI supercomputer, specifically for running applications based on Message Passing Interface (MPI) parallelization. We show how users can build and run containers and get the expected performance. The proposed MPI containers can be provided on LUMI so that users can use them as base images. Although we only refer to the LUMI supercomputer, similar concepts can be applied to the case of other supercomputers.