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MMM Hub Software Spotlight – VASP (Vienna ab initio simulation package)
20 October @ 12:00 pm – 2:00 pm
The format of these events are in two parts:
1. Scientific motivation, and research highlights using results obtained from the code being presented
2. Discussion of the code functionality and capabilities, with a tutorial on technical aspects of using the code, including input/output, recommended job sizes, common problems, etc with a live demo running on ‘Young’/Tier-2 HPC architectures using the module environment.
Bonan Zhu has been invited to showcase the capabilities of VASP package from a research perspective, as well as spending time looking at exactly how the code can be efficiently run in practice – in particular multinode jobs on Young.
Future talks aim to include commonly codes used on Young, such as Quantum ESPRESSO, LAMMPS, Casino and include some emerging technologies such as machine learning with Keras, Tensorflow and Torch