Materials Discovery is one of the research areas where gaining a deeper understanding of the workflows, research computing and data requirements, collaborations, and challenges will enable the ERN to have the broadest impact across multiple research disciplines, pedagogical approaches, senior level college and university administrators, and other organizations within the region and beyond. Researchers in materials discovery are realizing that their traditional data-intensive HPC workflows are reaching the limits of spatial and temporal scales required to make deeper insights and predictions. For this reason, they are looking to new paradigms that include convergence of HPC and Machine Learning (ML) methodologies, algorithm development, and novel ways to access the data distributed across multiple institutions used in training systems as promising approaches to overcome the major computational performance limitations. Materials Discovery offers an attractive testbed for advanced cyberinfrastructure of the sort the ERN can offer through future funding opportunities such as the Mid-Scale RI-1 program and DMREF. As with Cryo-EM/Cryo-ET, this session will explore possibilities for extending collaborations to include other institutions as well as the community of Research Computing and Networking organizations and to form a working group to focus on future workshops and content for the Mid-Scale proposal.

Cryo-EM/ET is one of the research areas where gaining a deeper understanding of the workflows, research computing and data requirements, collaborations, and challenges will enable the ERN to have the broadest impact across multiple research disciplines, pedagogical approaches, senior level college and university administrators, and other organizations within the region and beyond. We estimate that the Cryo-EM/Cryo-ET community in the Northeast comprises nearly 50 centers serving more than 800 laboratories from Pennsylvania to Maine. Applications of Cryo-EM span structural biology and material science. Single Particle Reconstruction information produced by these centers is producing transformative insights. Given the cost and value of the instruments involved, fast turnaround and efficient use of resources is key. While all centers are well equipped to deliver images from prepared samples, processing and storage of these images can present significant and unnecessary obstacles, especially for labs that do not have easy access to computing resources and expertise. The Cryo-EM/Cryo-ET microscopy labs in the Northeast have formed a relatively tight knit community, allowing for free flow of information and experience, and reducing duplication of effort, and accelerating the adoption of new techniques. This session will explore possibilities for extending this collaboration to include the community of Research Computing and Networking organizations that serve these labs and the broader impacts and to form a working group to focus on future workshops and content for the Mid-Scale proposal.

Realizing the vision of the federated collaboratories will require the development of many layers of abstractions ranging from hardware, networking, federation architecture, scientific workflows, and domain-specific models and tools to enable collaborative discovery. In preparation for upcoming workshops focused on gathering information to be included in the ERN Mid-Scale preproposal, this session will be an ERN community forum to discuss what the “federated collaboratory” might look like from both a hardware and software perspective as well as what federation should look like as we strive for a seamless collaborative sharing experience. Another goal of the session is to start identifying an ERN technical team who will lead the architecting/federating/software strategies for the Mid-Scale proposal.

The NSF Mid-Scale is about the design of an instrument to support research. We propose to build an instrument to access or connect researchers and their research instruments, data sources, and associated computational capabilities through federation --, a software and hardware defined “federated collaboratory,” designed to simplify multi-campus collaborations and partnerships that advance the frontiers of research and innovation.

Speaker: Ron Hutchins - Vice president for Information Technology, University of Virginia

Abstract: Ron Hutchins is currently VP of IT at University of Virginia in Charlottesville, VA. Ron's focus at UVA has included growing research computing services in both the systems and the support team. Through two NSF awards (CC* and MRI) UVA has focused on high performance connectivity and protected data. The 2019 award of the ACCORD MRI grant is expanding support for computing resources for protected data, both HIPAA and CUI, for UVA and the other public universities in Virginia. Through this award, the ACCORD partners will be able to host protected data and perform high throughput and highly parallel computations on that data. A focus is being put on building a library of containers that can be reused to speed up approval of the computing environment for research. This presentation will include a brief overview of the ACCORD program and answer any questions.

Speaker: Michael Zink – Associate Professor of Electrical and Computer Engineering, University of Massachusetts Amherst

Abstract: A team of researchers at the University of Massachusetts, Boston University, and Northeastern University recently received an award from the National Science Foundation to construct and support a testbed for research and experimentation into new cloud Testbeds such as this are critical for enabling research into new cloud technologies.

Speaker: Kate Keahey – Senior Fellow, University of Chicago Computation institute

Abstract: Chameleon is a large-scale, deeply reconfigurable experimental platform built to support Computer Sciences systems research. Kate will will explain the challenges faced in building Chameleon, lessons learned, and operations experiences. She will also describe the packaging of the system that integrates both the developed capabilities and the operational experience and facilitates managing platforms of this kind.

Speaker: Carrie Rampp – Vice President and CIO, Franklin & Marshall College

Speaker: Alex Szalay – Professor of Computer Science and Director of the Institute for Data Intensive Engineering and Science, Johns Hopkins University

Speaker: Jim Griffoen – Professor and Director, University of Kentucky Center for Computational Sciences

Atrio Dynamically provisions applications and platforms using an intelligent scheduling and provisioning stack on top...