Evaluation of Docker Containers for Scientific Workloads in the Cloud

The HPC community is actively researching and evaluating tools to support execution of scientific applications in cloud-based environments. Among the various technologies, containers have recently gained importance as they have significantly better performance compared to full-scale virtualization, support for microservices and DevOps, and work seamlessly with workflow and orchestration tools. Docker is currently the leader in containerization technology because it offers low overhead, flexibility, portability of applications, and reproducibility. Singularity is another container solution that is of interest as it is designed specifically for scientific applications. It is important to conduct performance and feature analysis of the container technologies to understand their applicability for each application and target execution environment. This paper presents a (1) performance evaluation of Docker and Singularity on bare metal nodes in the Chameleon cloud (2) mechanism by which Docker containers can be mapped with InfiniBand hardware with RDMA communication and (3) analysis of mapping elements of parallel workloads to the containers for optimal resource management with container-ready orchestration tools. Our experiments are targeted toward application developers so that they can make informed decisions on choosing the container technologies and approaches that are suitable for their HPC workloads on cloud infrastructure. Our performance analysis shows that scientific workloads for both Docker and Singularity based containers can achieve near-native performance. Singularity is designed specifically for HPC workloads. However, Docker still has advantages over Singularity for use in clouds as it provides overlay networking and an intuitive way to run MPI applications with one container per rank for fine-grained resources allocation.