Share Your Science: Calculating High-Accuracy Molecular Energies With GPUs

Originally published at: Share Your Science: Calculating High-Accuracy Molecular Energies With GPUs | NVIDIA Technical Blog

Janus Juul Eriksen, a Ph.D. fellow at Aarhus University in Denmark, shares how he is using OpenACC to optimize and accelerate the quantum chemistry code LSDalton on the Titan Supercomputer at Oak Ridge National Laboratory. “OpenACC makes GPU computing approachable for domain scientists,” said Eriksen. “Initial OpenACC implementation required only minor effort, and more importantly,…