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A community for Data Science, AI, ML and Multiscale Mechanics for Innovations in Material Design

Data Science, AI and ML

Application of data science, artificial intelligence and machine learning for generating knowledge from existing resources.

Multiscale Mechanics

Application of quantum mechanical calculations, molecular dynamics and mesoscale simulations for performing virtual experiments.

Material Design

Designing materials based on applications applying inverse correlations.



on 30th Sept. 2020, 3 to 4 PM (IST)

VASP on GPUs with OpenACC


Stefan Maintz

Dev Tech Manager – Life-Sciences and Quantum Chemistry Applications


VASP is a software package for atomic-scale materials modeling. It is one of the most widely used codes for electronic-structure calculations and first-principles molecular dynamics. This presentation will give an overview on the status of availability of VASP on GPU accelerated computing with OpenACC version 6.1.

The presentation will provide the necessary steps to compile VASP for GPUs and also cover best practices on how to achieve best performance when running VASP on GPUs. Benchmarks of typical VASP uses cases will demonstrate the merit of running the OpenACC port of VASP. 

About Speaker

As a Developer Technology engineer, Stefan Maintz has lead NVIDIA’s efforts on VASP in close collaboration with VASP Software GmbH and worked on other applications from the same domain. Recently he switched to a new role as DevTech Manager and his group focusses on accelerating Life Science and Computational Chemistry applications.

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