VASP hits the memory wall: Processors efficiency comparison. (9th January 2019)

• Record Type: Journal Article
• Authors: Stegailov, Vladimir; Smirnov, Grigory; Vecher, Vyacheslav
• Other Names: Wyrzykowski Roman guestEditor.; Szymanski Boleslaw guestEditor.; Pan Lei guestEditor.; Zhang Jun guestEditor.; Oliver Jonathan guestEditor.
• Is Part Of: Concurrency and computation. Volume 31:Number 19(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-01-09
• Subjects: ab initio calculations -- energy‐to‐solution -- memory bandwidth -- peak performance -- time‐tosolution; Parallel processing (Electronic computers) -- Periodicals; Parallel computers -- Periodicals; 004.35
• DOI: 10.1002/cpe.5136
• Languages: English
• ISSNs: 1532-0626

Abstract

Summary: First‐principles calculations of electronic structure have been one of the most important classes of supercomputer applications for a long time. In this paper, we consider VASP as a de facto standard tool for density functional theory calculations widely used in materials science, condensed matter research, and other related fields. The choice of hardware for the efficient VASP calculations is not easy because of the large number of processor types available. We use the benchmark metric that is based on the balance of the peak floating point performance and the memory bandwidth. This metric gives us the possibility to compare different types of processors. We consider time‐to‐solution and energy‐to‐solution criteria and compare different Intel, AMD, and ARM 64‐bit CPUs and hybrid CPU‐GPU systems based on Nvidia Tesla P100.