NWChemEx: Tackling Chemical, Materials, and Biological Challenges in the Exascale Era

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 high performing, flexible, and portable structure to support a broad range of chemistry research on a broad range of computing systems, from terascale workstations and petascale servers to exascale computers.

To guide this effort, the project will focus on two interrelated 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, and 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, enhance U.S. energy security and decrease the U.S. contribution to global warming. Full quantum mechanical simulation of these problems is not feasible using current molecular simulation packages and existing computer systems. To address the problems described, we will develop an exascale-enabled application—NWChemEx—based on NWChem, an advanced molecular modeling package developed at Pacific Northwest National Laboratory (PNNL). The NWChemEx project will redesign NWChem 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, a core set of molecular modeling capabilities will be implemented to address the target science problems described above.

The development effort involves a team of computational chemists, computer scientists, and applied mathematicians from six of the U. S. Department of Energy’s (DOE’s) national laboratories (Ames, Argonne, Brookhaven, Lawrence Berkeley, Oak Ridge, and Pacific Northwest) and Virginia Tech. This team has worked together for many years—creating, extending, and maintaining NWChem from infancy through the terascale and petascale computing eras. Collaboration with other elements of the Exascale Computing Project (e.g., staff at the Leadership Computing Facilities and the Co-Design and Software Technology Centers), will contribute to the success of the project.

Principal Researchers