Speaker: Dr. Alireza Ghasemi, NHR@FAU

Abstract: 

Vienna Ab initio Simulation Package (VASP) is a software package for performing Kohn-Sham density functional calculations as well as other ab-initio quantum-mechanical methods based on a plane wave basis set. VASP is widely used by scientists in a variety of disciplines. The code is mainly MPI parallelized; however, in recent years OpenMP threading on CPUs and OpenACC for GPU offloading have also been implemented. We present benchmark results for all three parallelization schemes used in VASP in order to help users decide which option to choose for their problem at hand.

Slides: https://hpc.fau.de/files/2023/11/vasp-benchmark-2023.pdf 

Material from past events is available at: https://hpc.fau.de/teaching/hpc-cafe/