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Design of the Next Generation of Chemicals, Materials, and Biomaterials: Exascale-enabled NWChem, NWChemEx

The overall objective of the NWChemEx project is to provide a community infrastructure for
computational chemistry that takes full advantage of exascale computing technologies with a highly flexible and modular structure to support a broad range of chemistry research on broad range of computing systems, from terascale workstations and petascale servers to exascale computers.

To guide this effort, the project will focus on two inter-related target science problems involved in the development of advanced biofuels: the development of feedstock for the efficient production of biomass for fuels and other products on marginal lands as well as new catalysts for the efficient conversion of biomass-derived intermediates into biofuels and other bioproducts. Solution of these problems will enable the nation to replace fossil fuels with renewable fuels, enhancing U.S. energy security as well as decreasing the U.S. contribution to global warming.

The quantum mechanical simulation of these problems is not feasible using current molecular simulation packages and existing computer systems. To address the above problems, we will develop an exascale-enabled application — NWChemEx — based onNWChem, an advanced molecular modeling package developed at Pacific Northwest National Laboratory. The NWChemEx Project will redesign NWChemEx to enhance its scalability, performance, extensibility and portability. This redesign effort will position NWChemEx to serve as the foundation for a community-wide effort to develop a next generation molecular modeling package. 

In the current project, Phase I, a core set of molecular modeling capabilities will be implemented to address the target science problems described above. The development effort will involve a team of computational chemists, computer scientists, and applied mathematicians from six of DOE’s national Laboratories (Ames Laboratory, ANL, BNL, LBNL, ORNL, and PNNL) as well as Virginia Tech. This team has worked together for many years — creating, extending and maintaining NWChem from infancy through the terascale and petascale computing eras.

This research is funded through Oak Ridge National Laboratory with support from the Department of Energy’s Office of Science, Advanced Scientific Computing Research program.√This research is funded through Oak Ridge National Laboratory with support from the Department of Energy’s Office of Science, Advanced Scientific Computing Research program. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358.

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