PI: Yuri Alexeev, LCF
Objective: One of the most expensive steps in quantum chemistry (QC) is the computation of two electron repulsion integrals (ERIs). The goal of this project is to benchmark and analyze different numerical integration approaches, strategies, and optimization techniques necessary to port the ERIs code over Gaussian basis set functions to the Intel Xeon Phis, field of quantum chemistry on field programmable gate arrays (FPGAs), and graphical processing units (GPUs). The plan is evaluate performance of the following codes and libraries: GAMESS integral packages, ERD, OptERD, SymInt, and code developed at Moscow State University. Intel Corporation, Moscow State University.
Testbed description: Test codes on new Intel Xeon CPUs and Intel Xeon Phis. We need recent Intel compilers and performance analysis tools.