Containers in HPC: Is it worth it?

Abstract

Container technologies usage has been growing in data centers and supercomputer facilities during the last years. More and more people are benefiting from the portability, flexibility and other traits of containers. Despite being some evaluation performed in the field of HPC, there is still a lot of research to be done on the matter. Also, the system-wide deployment and usage of a container infrastructure in an HPC system requires a non-negligible effort. Therefore a part of the study is also to analyze if the deployment effort is worth it. In this thesis I study the performance and energy consumption of Singularity containers with HPC workloads of real scientific applications (OpenFOAM, GROMACS) on emerging HPC architectures (Armv8). In addition, I make some suggestions on the Singularity deployment from a user and a System Administrator perspective. Results show almost no performance nor energy differences between the executions of applications ran inside and outside of a container when tested on a small number of compute nodes. Containerization with Singularity seems overall a good tool to have in an HPC system.