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  1. A User Portal is being developed for NSF-funded Expanse super- computer. The Expanse portal is based on the NSF-funded Open OnDemand HPC portal platform which has gained widespread adoption at HPC centers. The portal will provide a gateway for launching interactive applications such as MATLAB, RStudio, and an integrated web-based environment for file management and job submission. This paper discusses the early experience in deploying the portal and the customizations that were made to accommodate the requirements of the Expanse user community. 
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    We describe the design motivation, architecture, deployment, and early operations of Expanse, a 5 Petaflop, heterogenous HPC system that entered production as an NSF-funded resource in December 2020 and will be operated on behalf of the national community for five years. Expanse will serve a broad range of computational science and engineering through a combination of standard batch-oriented services, and by extending the system to the broader CI ecosystem through science gateways, public cloud integration, support for high throughput computing, and composable systems. Expanse was procured, deployed, and put into production entirely during the COVID-19 pandemic, adhering to stringent public health guidelines throughout. Nevertheless, the planned production date of October 1, 2020 slipped by only two months, thanks to thorough planning, a dedicated team of technical and administrative experts, collaborative vendor partnerships, and a commitment to getting an important national computing resource to the community at a time of great need. 
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  4. We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. We use this workflow to investigate the mechanisms of infectivity of the SARS-CoV-2 spike protein, the main viral infection machinery. Our workflow enables more efficient investigation of spike dynamics in a variety of complex environments, including within a complete SARS-CoV-2 viral envelope simulation, which contains 305 million atoms and shows strong scaling on ORNL Summit using NAMD. We present several novel scientific discoveries, including the elucidation of the spike’s full glycan shield, the role of spike glycans in modulating the infectivity of the virus, and the characterization of the flexible interactions between the spike and the human ACE2 receptor. We also demonstrate how AI can accelerate conformational sampling across different systems and pave the way for the future application of such methods to additional studies in SARS-CoV-2 and other molecular systems. 
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