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.
Application of quantum mechanical calculations, molecular dynamics and mesoscale simulations for performing virtual experiments.
Designing materials based on applications applying inverse correlations.
Webinar: NVIDIA DIGITAL EVENT
on 30th Sept. 2020, 3 to 4 PM (IST)
VASP on GPUs with OpenACC
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.
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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