Eleven projects have been recently awarded time on the Blue Waters supercomputer through the Great Lakes Consortium for Petascale Computation. Over a twelve-month period, research teams will have a combined total of more than 4.3 million node hours on Blue Waters.

The projects vary widely in scope and computational requirements. They tackle questions such as how the flu virus enters a cell in the body and improved understanding of the dynamics and physics of atomic matter during galaxy cluster formation. Examples:

• Understanding How Viral Membrane Organization Controls Influenza Entry, Peter M. Kasson, University of Virginia: “Even a reduced model system for portions of the influenza viral entry process involves simulating 300,000 to 1 million atoms, and multi-microsecond simulations are required to examine how protein components interact in these assemblies, as the proteins rearrange slowly in the membrane. The hybrid GPU/CPU architecture and fast networking fabric of Blue Waters will allow us to perform these long and computationally intensive simulations.”

• Towards Petascale High Fidelity MHD Simulation of Galaxy Cluster Formation, Thomas Jones, University of Minnesota: “We have developed a new-generation magnetohydrodynamics (MHD) code, named WOMBAT that is designed from the ground up [so that it] can utilize a broad variety of MHD solvers, including those of very high order that will allow it to obtain solutions with extraordinary fidelity with a given spatial resolution. Even with all these strengths, given the size of the required simulations (at least 10¹⁰ cells on the grid) and the large number of time updates required to complete the solution full solutions will require of order 10 million CPU hours per cluster simulated. In this, initial exploratory effort, we plan several slightly more moderate tuning and demonstration tests as well as a full-scale simulation of a moderately massive cluster that we expect to use approximately 4 million CPU hours on the Blue Waters system.”

Blue Waters is located at the National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign. The Great Lakes Consortium for Petascale Computation is a collaboration among 29 colleges, universities, national research laboratories, and other educational institutions that facilitates the widespread and effective use of petascale high-performance computing. The consortium has been part of the Blue Waters project for the past eight years and makes annual peer-reviewed allocations on Blue Waters to research projects from GLCPC member institutions.

The 2016-2017 projects and investigators are:

• David Ackerman, Iowa State University, Exploring Confinement vs. Orientation Effects in Rigid and Semiflexible Polymers using a Massively Parallel Framework.

• Balsara, Notre Dame, Comparing CAF and MPI-3 and Studying Fast Reconnection for Relativistic Two-fluid Electrodynamics.

• Sourav Chatterjee, Northwestern University, Collisional N-body Simulations of Large-N Star Clusters.

• Peter Freddolino, University of Michigan, Comprehensive in silico Mapping of DNA-binding Protein Affinity Landscapes.

• Lars P. Hansen, University of Chicago, Policy Responses to Climate Change in a Dynamic Stochastic Economy.

• Thomas Jones, University of Minnesota, Towards Petascale High Fidelity MHD Simulation of Galaxy Cluster Formation.

• Peter M. Kasson, University of Virginia, Understanding How Viral Membrane Organization Controls Influenza Entry.

• Fatemeh Khalili-Araghi, University of Illinois at Chicago, Paracellular Transport Mechanism in Tight Junctions.

• Mahmoud Moradi, University of Arkansas, Fayetteville, Thermodynamic Characterization of Conformational Landscape in Proton-coupled Oligopeptide Transporters.

• Benoit Roux, University of Chicago, Molecular Dynamics Simulations of Viral Capsids at Constant pH.

• Marcos Sotomayor, The Ohio State University, Molecular Dynamics Simulations of Adherens Junctions.