SUPR
Build and test VASP with range-separated vdW-DF on AMD GPUs
Dnr:

NAISS 2024/22-1015

Type:

NAISS Small Compute

Principal Investigator:

Yunqi Shao

Affiliation:

Chalmers tekniska högskola

Start Date:

2024-08-19

End Date:

2024-12-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Abstract

This is a pilot project of testing and benchmarking the range-separated vdW-DF functionals . The method has been implemented in the Quantum Expresso package and recently ported to the Vienna Ab initio Simulation Package (VASP). We are interested in testing and benchmarking the performance of those functional on different computational resources, prior to publishing and distributing the implementation to interested users. We would like to apply for a small project for the benchmark on Dardel GPUs. Since VASP builds on Dardel GPUs are not publically available, we will also test common tasks of our VASP build. We will share the build details to the Dardel (and if applicable, LUMI) HPC centers, if of interest.