PI: Alvaro Vazquez-Mayagoitia, LCF

Objective: In quantum chemistry (QC), many computationally demanding routines rely on mathematical libraries provided by third-party projects and hardware vendors. Inherently, the performance of those serial and parallel libraries have an impact on the performance of QC codes. This work will focus on porting and analyzing a variety of external libraries commonly used in QC and computational physics. In particular, we are interested in improving some open source libraries for matrix operations and linear algebra. We will work with open source libraries such as libxsmm, libMADMTXM (in MADNESS), ELSI project (ELPA, libOMM and PEXSI) among others. Our objective: to gather a comprehensive survey, and benchmarking, of some of the most used open source and proprietary libraries in quantum chemistry. This benchmarking would take into account the optimization provided by Intel, XL and GNU compilers. Also, we will test those external libraries linked to quantum chemistry codes.

Testbed: To identify the optimal setup of external libraries associated with computer simulations in physics and chemistry, thus maximizing the use of modern chips and enhancing the management of volatile memory.