Related papers: Exascale Workflow Applications and Middleware: An …
Supercomputers become faster as hardware and software technologies continue to evolve. Current supercomputers are capable of 1015 floating point operations per second (FLOPS) that called Petascale system. The High Performance Computer (HPC)…
Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from execution of a…
HPC-based applications often have complex workflows with many software dependencies that hinder their portability on contemporary HPC architectures. In addition, these applications often require extraordinary efforts to deploy and execute…
The Workflows Community Summit gathered 111 participants from 18 countries to discuss emerging trends and challenges in scientific workflows, focusing on six key areas: time-sensitive workflows, AI-HPC convergence, multi-facility workflows,…
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajectory. New approaches are required to promote more efficient…
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the…
Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some of the most significant discoveries of the last decade. Many of these workflows have high computational, storage, and/or communication…
Computational and data-enabled science and engineering are revolutionizing advances throughout science and society, at all scales of computing. For example, teams in the U.S. DOE Exascale Computing Project have been tackling new frontiers…
Developing complex, reliable advanced accelerators requires a coordinated, extensible, and comprehensive approach in modeling, from source to the end of beam lifetime. We present highlights in Exascale Computing to scale accelerator…
libEnsemble is a Python-based toolkit for running dynamic ensembles, developed as part of the DOE Exascale Computing Project. The toolkit utilizes a unique generator--simulator--allocator paradigm, where generators produce input for…
Complex systems are increasingly explored through simulation-driven engineering workflows that combine physics-based and empirical models with optimization and analytics. Despite their power, these workflows face two central obstacles: (1)…
The applications being developed within the U.S. Exascale Computing Project (ECP) to run on imminent Exascale computers will generate scientific results with unprecedented fidelity and record turn-around time. Many of these codes are based…
A common workflow in science and engineering is to (i) setup and deploy large experiments with tasks comprising an application and multiple parameter values; (ii) generate intermediate results; (iii) analyze them; and (iv) reprioritize the…
Progress in science is deeply bound to the effective use of high-performance computing infrastructures and to the efficient extraction of knowledge from vast amounts of data. Such data comes from different sources that follow a cycle…
Problems in modeling and simulation require significantly different workflow management technologies than standard grid-based workflow management systems. Computational scientists typically interact with simulation software in a feedback…
Increasingly, scientific discovery requires sophisticated and scalable workflows. Workflows have become the ``new applications,'' wherein multi-scale computing campaigns comprise multiple and heterogeneous executable tasks. In particular,…
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by…
We present AccaSim, a simulator for workload management in HPC systems. Thanks to AccaSim's scalability to large workload datasets, support for easy customization, and practical automated tools to aid experimentation, users can easily…
Heterogeneous high-performance computing (HPC) systems offer novel architectures which accelerate specific workloads through judicious use of specialized coprocessors. A promising architectural approach for future scientific computations is…
Hybrid workflows combining traditional HPC and novel ML methodologies are transforming scientific computing. This paper presents the architecture and implementation of a scalable runtime system that extends RADICAL-Pilot with service-based…