High-performance computing (HPC) systems and cloud data centers are converging, and containers are becoming the default method of portable software deployment. Yet, while containers simplify software management, they face significant performance challenges in HPC environments as they must sacrifice hardware-specific optimizations to achieve portability. Although HPC containers can use runtime hooks to access optimized MPI libraries and GPU devices, they are limited by application binary interface (ABI) compatibility and cannot overcome the effects of early-stage compilation decisions. Acceleration as a Service (XaaS) proposes a vision of performance-portable containers, where a containerized application should achieve peak performance across all HPC systems. We present a practical realization of this vision through Source and Intermediate Representation (IR) containers, where we delay performance-critical decisions until the target system specification is known. We analyze specialization mechanisms in HPC software and propose a new LLM-assisted method for automatic discovery of specializations. By examining the compilation pipeline, we develop a methodology to build containers optimized for target architectures at deployment time. Our prototype demonstrates that new XaaS containers combine the convenience of containerization with the performance benefits of system-specialized builds.
Copik et al. (Mon,) studied this question.