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2018 GTC San Jose

S8750 - Porting VASP to GPUs with OpenACC

Session Speakers
Session Description

VASP is a software package for atomic-scale materials modeling. It's one of the most widely used codes for electronic-structure calculations and first-principles molecular dynamics. We'll give an overview and status of porting VASP to GPUs with OpenACC. Parts of VASP were previously ported to CUDA C with good speed-ups on GPUs, but also with an increase in the maintenance workload as VASP is otherwise written wholly in Fortran. We'll discuss OpenACC performance relative to CUDA, the impact of OpenACC on VASP code maintenance, and challenges encountered in the port related to management of aggregate data structures. Finally, we'll discuss possible future solutions for data management that would simplify both new development and maintenance of VASP and similar large production applications on GPUs.


Additional Information
Computational Biology / Chemistry
General
All technical
Talk
50 minutes
Session Schedule