Automatizing the creation of specialized high-performance computing containers

With Exascale computing already here, supercomputers are systems every time larger, more complex, and heterogeneous. While expert system administrators can install and deploy applications in the systems correctly, this is something that general users can not usually do. The eFlows4HPC project aims to provide methodologies and tools to enable the use and reuse of application workflows. One of the aspects that the project focuses on is simplifying the application deployment in large and complex systems. The approach uses containers, not generic ones, but containers tailored for each target High-Performance Computing (HPC) system. This paper presents the Container Image Creation service developed in the framework of the project and experimentation based on project applications. We compare the performance of the specialized containers against generic containers and against a native installation. The results show that in almost all cases, the specialized containers outperform the generic ones (up to 2× faster), and in all cases, the performance is the same as with the native installation.