Leveraging OpenACC to Compute High-Accuracy Molecular Energies

Originally published at: https://developer.nvidia.com/blog/leveraging-openacc-compute-high-accuracy-molecular-energies/

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…

CCSD(T) is dominated by DGEMM-like operations. Did the OpenACC implementation of this code call CUBLAS DGEMM or were the tensor contractions written _natively_ in OpenACC?

Hi Jeff.
We only use CUBLAS (or libsci_acc on Cray) for the tensor contractions. However, all of the data transport over the bus is handled explicitly.

hey Janus,
I need help in CUDA Programmming...can u help me ?

I'm afraid not, sorry.