An Empirical Study of Containerized MPI and GUI Application on HPC in the Cloud

High Performance Computing (HPC) applications commonly use Message Passing Interface (MPI) to scale complex workloads on distributed memory architectures, while Graphical User Interface (GUI) is the primary basis for pre-processing and post-processing. Containerization enables portability and reproducibility for applications. Docker is a widely used containerization platform but cannot be easily adopted in secure HPC environments due to the need for root privileges to run Docker containers and the ensuing security issues, as well as the lack of native support for Message Passing Interface (MPI) and HPC workload managers. In addition to offering portability and reproducibility to scientific computing, Singularity and Sarus are container runtimes that enable containers to run on HPC with user credentials by removing security concerns and allowing reuse of Docker containers without any changes. This work presents approaches to creating and running MPI and GUI applications in an isolated container environment on HPC in the cloud. We provide performance evaluation of application containers transformed from Docker to Singularity and Sarus in the context of native on HPC in the cloud.