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Kondo, Masaaki

Publications and source records attributed to Kondo, Masaaki.

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Computationally hard tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their resources for simulation, analysis, and data processing. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. Here in this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

36 MATERIALS SCIENCE↗

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their simulation, analysis, and data resources. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. In this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

Alexeev, Yuri↗

A Strawman for an HPC PowerStack

The landscape of High-Performance Computing (HPC) is changing as we enter the exascale era and power and energy management are key design points for any next generation of supercomputers. Efficiently utilizing procured power and optimizing performance of scientific applications under power and energy constraints is challenging due to several reasons including dynamic phase behavior, processor manufacturing variability and increasing heterogeneity of node-level components. Extending the scope from the node- and application-level up to the system-level introduces further challenges on top of power-unaware job scheduling, which is known to be NP-hard on its own. While there exists several individual efforts across the community to research automatic techniques for managing power and energy better, the majority of these techniques have been specialized to meet the needs of a specific HPC center or specific optimization goals and provide little support to connect them to each other. Some projects, most notably the PowerAPI efforts [1], discuss interfaces that form a good starting point for full stack integration, but these interfaces still need to be hooked up to the wide range of software components offered by academic partners, developers or vendors. Furthermore, a recent survey conducted by the EE HPC WG concluded that the majority of such techniques have lacked the application-awareness required to achieve the best system performance and throughput. Other observations were that each technique tended to target management of power and energy for a different subset of the site or system hardware and that the different techniques tended to perform management at different (and often conflicting) granularities. Unfortunately, the existing techniques have not been designed to coexist simultaneously on one site and cooperate on management in an integrated manner [2]. The lack of application-awareness, lack of coordinated management across different granularities, and the lack of widely accepted interfaces and consequent limited connectivity between modules, can result in substantially underutilized Watts and FLOPS. To address these gaps, the HPC community needs a holistic stack for power and energy management and none currently exists. In our view, a holistic stack is one that is extensible enough to support the present and anticipated future needs of various different HPC centers, one that achieves best system performance and throughput through application-awareness, one that is designed to coordinate management at different granularities, and one that enables the seamless integration of software components from different developers and vendors. In this seminar, our goal is bring together experts from academia, research laboratories, and industry in order to take stock of existing approaches, design points and power management concepts and requirements at the various participant’s institutions, and to design concepts for a holistic power and energy management stack, which we refer to as the HPC PowerStack. Further, we hope to take steps toward defining the interfaces necessary for providing a complete prototype shared among many groups. The intention is to align development and research efforts across the community so that we may share development resources, avoid duplicating effort, agree on common interfaces and reap the rewards together as a community. The intended final outcome of this collaboration will be a holistic, flexible and extensible concept of a software stack ecosystem that allows us to combine product-grade open-source software components to enable runtime optimization of system power, energy, and performance.

97 MATHEMATICS AND COMPUTING↗