PNNL

Abstract

NWChem, as one of the early co-design projects, was designed to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges in computational chemistry to be tackled. While largely successful in these goals, the future exascale computers will present significant challenges to this design to warrant a redesign of the software. As part of the Exascale Computing Project (ECP) initiative, a redesigned NWChemEx package is being developed, using many of the principles of NWChem, but with additional requirements that are needed to obtain performance on the new hardware. In addition, the developers are taking this opportunity to incorporate local, reduced scaling methods to tackle much larger molecular and condensed phase systems. This paper discusses the current state of NWChem and the ongoing efforts to develop NWChemEx.