CC* Compute: Acquisition of a Lehigh University HPC cluster to enhance collaboration, research productivity and educational impact

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This project is constructing and deploying high performance computational capability at Lehigh University that will enable new research collaborations across Physics, Chemistry, Biology, Computer Science, Engineering. The work directly supports NSF’s mission to promote the progress of science by also providing critical infrastructure for broader incorporation of computation in science and engineering research pursuits. Further, a portion of the new resources is dedicated to education around computation, including support of efforts to increase the number of members of underrepresented populations in STEM-related professions. Finally, a portion of the resources is dedicated to contributing to the national open science grid (OSG). The new resource combines CPU and GPU nodes to further broaden the applications and associated research that are supported including electronic structure calculations, atomistic and coarse-grained molecular simulations, Monte Carlo simulations, data science, and deep learning models. It also allows researchers who have traditionally utilized CPU-based architectures to explore GPU-based computation. Some of the specific scientific drivers around which new collaborations will be built include (i) understanding fundamental mechanisms of heterogeneous catalytic processes, (ii) realizing predictive design of bulk heterojunction organic solar cells, (iii) predicting thermo-mechanical properties of advanced materials, and (iv) elucidating mechanisms behind flow responsive proteins in human blood. Work under this support expands the Lehigh community’s research connections and advances Lehigh’s ability to generate high impact research, educate the next generation of scientists and engineers, and expand the usage of high performance computation and simulation-guided science in research and education.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.