GPU-accelerated Quantum ESPRESSO (QE-GPU)

GPU-accelerated Quantum ESPRESSO (QE-GPU)

An open-source custom version of Quantum ESPRESSO with embedded GPU support based on CUDA FORTRAN is now available via GitHub.

This product has been made possible thanks to the effort of the NVIDIA HPC Software and Benchmarks Group. This version is maintained by Filippo Spiga and hosted on the University of Cambridge Research Software Engineering GitHub page. Partial support was provided by E4 Computer Engineering SpA via the European PRACE Pre-Commercial Procurement project (Phase 3).

Information and relevant instructions in the README.md file.

If you have specific requests or specific input cases to test please email directly Filippo Spiga