Seminars at the Faculty of Informatics

A Hybrid MPI/OpenMP approach for Plane Wave Ab-initio Materials Science Codes on the Cray XC30 and XE6

The Faculty of Informatics is pleased to announce a seminar given by Prof. Andrew Canning

DATE: Friday, May 9th 2014
PLACE: CSCS, Via Trevano 131, 6900 Lugano
TIME: 10:00

Ab-initio materials science and chemistry codes based on density functional theory and a plane-wave(Fourier) expansion of the electron wavefunctions are the most commonly used approach for electronic structure calculations in materials and nanoscience.

This approach has become the largest user of cycles at scientific computer centers around the world through codes such as VASP, Quantum Espresso, Abinit, PARATEC, PEtot etc. Therefore, parallel scalable codes are required on the newer multi-core supercomputers.

I will show how our specialized hybrid MPI/OpenMP implementation and in particular the 3D FFTs on the Cray XE6(Hopper) and XC30(Edison) can significantly outperform and scale better than the pure MPI version, particularly on large core counts, by sending fewer larger messages.

Our 3D FFTs and threaded libraries have been implemented in the full electronic structure codes PEtot, PARATEC and results scaling to 10,000s cores on Cray platforms will be presented.

I will also present a brief introduction to the NERSC computer center at the Lawrence Berkeley National Laboratory.

Andrew Canning obtained his PhD in Computational Physics on disordered magnetic systems from Edinburgh University. After that, he moved to Switzerland as a postdoc to work in Prof. Enz's group at Geneva University and then a staff postion in Prof. Car's group at the EPFL (IRRMA) paid by Cray Research where he focused on first-principles electronic structure methods based on the Car-Parrinello approach. After working in Prof. Car's group for three years he came to work at LBNL in 1998 and is now a staff scientist in the scientific computing group.

His research has focused on the development of new computational and mathematical methods for first principles calculations particularly parallel algorithms for large-scale parallel computers.

He has worked on and contributed to the materials science codes: PARATEC, PEtot, PEscan, FLAPW, LSMS and BerkeleyGW. He has also worked in many application areas ranging from nanostructures to actinide/lanthanide materials and gamma ray detectors.

He won the Gordon Bell prize in 1998, was a Computerworld Smithsonian Laureate in 2000, and won the best paper award at IPDPS2007. He is a reviewer for many physics and computational science journals and served on many technical committees for conferences such as SC and IPDPS.

He is a Professor (adjunct) at UC Davis where he teaches a graduate course on quantum molecular modeling. As of November 2012, he has published 77 papers, holds two patents and has 1279 citations (662 since 2007) to his publications and an h-index of 22.

HOST: Dr. Maria-Grazia  Giuffreda, Prof. Olaf Schenk