Development of efficient implementations of many-body electronic structure methods for the Intel MIC
EMSL Project ID
49040
Abstract
We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core Architecture (Intel MIC) technology. The proposed research presents a unique opportunity to make major breakthroughs in performance enhancements of several key implementations of many-body techniques which are indispensable for a comprehensive understanding of complex chemical transformations. Modernized codes will be applicable to several BER relevant science drivers like, studies of aerosol particles, soil chemistry, biosystems, hormone-cofactor functionality in proteins, ionic liquids in cells, spectroscopies, new materials, and large-scale reaction mechanisms, and will be able to take full advantage of EMSL Intel MIC based CASCADE parallel systems.
Project Details
Start Date
2015-06-16
End Date
2015-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members