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Podcast: Rewriting NWChem for Exascale

In this Let’s Talk Exascale podcast, researchers from the NWChemEx project team describe how they are readying the popular code for Exascale. The NWChemEx team’s most significant success so far has been to scale coupled-cluster calculations to a much larger number of processors. “In NWChem we had the global arrays as a toolkit to be able to build parallel applications.”

Let’s Talk Exascale: Thom Dunning on Molecular Modeling with NWCHEMEX

In this edition of Let’s Talk Exascale, Thom Dunning from the University of Washington describes the software effort underway to for molecular modeling at exascale with NWCHEMEX. “To date, our work is focused on the redesign of Northwest Chem, but we’ve also explored a number of alternate strategies for implementing the overall redesign as well as the redesign of the algorithms, and this work required access to the ECP computing allocations.”