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Enabling GAMESS for Exascale Computing in Chemistry & Materials
This ECP effort will develop ab initio methods in the electronic structure program GAMESS based on fragmentation methods that already scale beyond the petascale combined with quantum Monte Carlo. In order to attain the exascale, GAMESS will be refactored to take advantage of modern computer hardware and software, and the capabilities of the C++ libcchem code that is co-developed with GAMESS will be greatly expanded.
Concurrently, performance analyses will be done for the broad array of electronic structure methods in GAMESS on current and emerging architectures (e.g., ARM, GPU, Phi) to assess their ability to increase time to solution while decreasing energy demands. The new codes that are developed will be brought to bear on the heterogeneous catalysis problem, specifically using mesoporous silica nanoparticles, including tens of thousands of atoms, as a template.
The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358.