Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Ray Bair Applicant's institution: ANL Applicant's division: CLS Project Name: NWChemEx Project title: NWChemEx Development, Testing, and Evaluation Associated funding: DOE-SC ASCR ECP Other Systems: Cori, Theta, Titan Science: The NWChemEx Project in the Exascale Computing Program is redesigning NWChem and reimplementing a selected set of physical models for pre-exascale and exascale computing systems. This will provide the computational chemistry community with a software infrastructure that is scalable, flexible, and portable and will support a broad range of chemistry research on a broad range of computing systems. To guide this effort, the project is focused on two inter-related targeted science challenges relevant to the development of advanced biofuels: modeling the molecular processes underpinning the development of biomass feed stocks that can be grown on marginal lands and new catalysts for the efficient conversion of biomass-derived intermediates into biofuels and other bioproducts. Solution of these problems will enhance U.S. energy security by diversifying the energy supply chain. In addition to the science challenges targeted in the NWChemEx project, the software infrastructure provided by NWChemEx will enable it to be extended to address a number of other problems that are critical to the respective missions of DOE. These include modeling the properties of aqueous solutions; simulating the chemical processes in internal combustion engines; understanding the sequestration, transport and cycling of energy byproducts in the environment; developing a predictive science of synthes is; understanding the metabolism of plants and microbes; understanding the formation of atmospheric aerosols; developing new materials for solar conversion; predicting the environmental chemistry of the actinides, and many more. Project description: NWChem is a complex suite of programs that provides a broad range of modeling and simulation capabilities for describing the electronic structure and molecular dynamics of molecules. NWChem consists of approximately 4 million lines of code with three-quarters of the code being written by a domain-specific language module (the tensor contraction engine, TCE). Molecular Structure and Energetics: In this first (current) phase, NWChemEx will be redesigned for pre-exascale and exascale computers and new algorithms for high accuracy electronic structure methods will be implemented. These capabilities will provide a high fidelity description of the active site that can be rigorously coupled to lower fidelity models of the larger environment to ensure a proper in situ description of the phenomena of interest. A basic molecular dynamics capability will also be implemented. This project will include software development and debugging, algorithm performance evaluation at modest scale, and benchmarks that we use to compare algorithms and implementations across computers. We expect that most of the test runs on Bebop will be 1000-10,000 cores and less than 4 hours. Industry partnership: Project URL: Requested allocation: 900000 Q1: 225000 Q2: 225000 Q3: 225000 Q4: 225000 Justification: NWChem scales well on Blues and Bebop, and we expect NWChemEx to have even better scaling properties. Storage requirements: 4TB is needed to keep reference (integral) datasets used in algorithm evaluation. The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System