Efficiency Analysis of Intel and AMD x86_64 Architectures for Ab Initio Calculations: A Case Study of VASP

  • Vladimir StegailovEmail author
  • Vyacheslav Vecher
Conference paper
Part of the Communications in Computer and Information Science book series (CCIS, volume 793)


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.


Multicore VASP Memory wall Broadwell Zen 



The authors are grateful to Dr. Maciej Cytowski and Dr. Jacek Peichota (ICM, University of Warsaw) for the data on the VASP benchmark [22].

The authors acknowledge Joint Supercomputer Centre of Russian Academy of Sciences ( and Shared Resource Center “Far Eastern Computing Resource” IACP FEB RAS ( for the access to the supercomputers MVS10P, MVS1P5 and IRUS17.

The work was supported by the grant No. 14-50-00124 of the Russian Science Foundation. A part of the equipment used in this work was purchased with financial support of HSE and using the President of Russian Federation grant for young researchers MD-9451.2016.8.


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Copyright information

© Springer International Publishing AG 2017

Authors and Affiliations

  1. 1.Joint Institute for High Temperatures of RASMoscowRussia
  2. 2.Moscow Institute of Physics and Technology (State University)DolgoprudnyRussia
  3. 3.National Research University Higher School of EconomicsMoscowRussia

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