GPU-accelerated Quantum ESPRESSO: past, present and future

10:00 AM - 11:00 AM
Filippo Spiga, HPC Application Specialist, High Performance Computing Service (HPCS), University of Cambridge (UK)
T. P. Straatsma, Group Leader, Scientific Computing, National Center for Computational Sciences
Building 5700, Room L-204

Email: Peyton G. Ticknor

“Quantum ESPRESSO (QE) is an integrated suite of open-source codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. The Plane-Wave Self-Consistent Field (PWscf) is the main code used by the QE user community. In the last years it has been extended to exploit NVIDIA GPU hybrid accelerated architectures. During this talk the current status of the project, the achievements and the challenges faced will be discussed. Tackling the 3D-FFT in a efficiently way in current GPU-accelerated system has been an long term objective that is hopefully coming to an end. A new design that includes combining CUFFT and MPI communication leveraging GPU Direct over RDMA is also presented. In the past months new work on PHonon code and Car-Parrinello opened interesting new perspectives in extending QE-GPU functionalities. Even simple ideas come with challenges in implementation, portability and performance. Different use cases will be presented, benchmark results will be discussed.”

Bio: Filippo is a HPC Application Specialist working at the High Performance Computing Service (HPCS) at the University of Cambridge. Previously he worked in top-level Research institutes/High Performance Computing centres (ICHEC, CINECA, CERN), and in Enterprise R&D (IBM Research) as well as wide multi-institutional collaborations (PRACE and EUAsiaGrid). In HPCS is mainly responsible of a set of work-packages related to HPC in the Programme for Simulation Innovation (PSi), a 5-year funded project by EPRSC in partnership with Jaguar Land Rover. As member of the Quantum ESPRESSO Foundation, he has responsibility of several aspects of the GPU-accelerated Quantum ESPRESSO project: new developments, bug fixing, code maintenance and dissemination. His main interests cover general High Performance Computing topics (especially mixed programming), GP-GPU programming, application optimization and, recently, remote visualization technologies and low-power micro-architecture.


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