Leveraging OpenACC to Compute High-Accuracy Molecular Energies – NVIDIA Technical Blog News and tutorials for developers, data scientists, and IT admins 2025-03-25T13:00:00Z http://www.open-lab.net/blog/feed/ Brad Nemire <![CDATA[Leveraging OpenACC to Compute High-Accuracy Molecular Energies]]> http://www.open-lab.net/blog/parallelforall/?p=5661 2022-08-21T23:37:36Z 2015-07-30T12:00:26Z For this interview, I reached out to Janus Juul Eriksen, a Ph.D. fellow at Aarhus University in Denmark. Janus is a chemist by trade without any formal...]]> For this interview, I reached out to Janus Juul Eriksen, a Ph.D. fellow at Aarhus University in Denmark. Janus is a chemist by trade without any formal...

For this interview, I reached out to Janus Juul Eriksen, a Ph.D. fellow at Aarhus University in Denmark. Janus is a chemist by trade without any formal education in computer science; but he is getting up to 12x speed-up compared to his CPU-only code after modifying less than 100 lines of code with one week of programming effort. How did he do this? He used OpenACC. OpenACC is a simple��

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