Efficiency analysis of intel and AMD x86_64 architectures for Ab initio calculations: A case study of VASP

Abstract

Nowadays, the wide spectrum of Intel Xeon processors is available. The new Zen CPU architecture developed by AMD has extended the number of options for x86_64 HPC hardware. This large number of options makes the optimal CPU choice for HPC systems not a straightforward procedure. Such a co-design procedure should follow the requests from the end-users community. Modern computational materials science studies are among the major consumers of HPC resources worldwide. The VASP code is perhaps the most popular tool for these research. In this work, we discuss the benchmark metric and results based on a VASP test model that give us the possibility to compare different CPUs and to select best options with respect to time-to-solution and energy-to-solution criteria.