Benchmarking WEST code on GPUs
Title: |
Benchmarking WEST code on GPUs |
DNr: |
LiU-gpu-2024-4 |
Project Type: |
LiU Compute |
Principal Investigator: |
Joel Davidsson <joel.davidsson@liu.se> |
Affiliation: |
Linköpings universitet |
Duration: |
2024-04-18 – 2024-06-01 |
Classification: |
10304 |
Keywords: |
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Abstract
I am requesting GPU resources to benchmark the WEST code, a software package used for large-scale electronic structure calculations within many-body perturbation theory. Recently, two new features have been implemented in this code using GPUs: TDDFT and quantum embedding. These state-of-the-art methods provide high-accuracy results that are massively accelerated with GPUs instead of CPUs. I plan to use these methods to benchmark defects, identify any performance issues, and then optimize the calculations on the Sigma cluster. If successful, I will run a few selected defects using these methods.