Porting VASP to GPU Using OpenACC скачать в хорошем качестве

Porting VASP to GPU Using OpenACC

The Vienna Ab initio Simulation Package (VASP) is a widely used code for atomic scale materials modelling (e.g. electronic structure calculations and first-principles molecular dynamics). VASP was developed at the University Vienna and is currently maintained and expanded in the VASP Software GmbH. For about half a year, the VASP software GmbH distributes a version of the Vienna Ab initio Simulation Package (VASP) that has been ported to GPU using OpenACC. For us, the use of OpenACC presents the optimal combination of ease of porting and performance. Examples of the latter will be shown and compared to an older GPU port of VASP that used CUDA. Furthermore, this talk will highlight the way we (try to) make use of the asynchronous execution model of OpenACC and how we (explicitly) overlap collective communication and computation in some parts of the code using NCCL.