JUNE 18–22, 2017

Session Details

Name: Convergence of High-End Computing & Data in Materials Science
Time: Tuesday, June 20, 2017
11:00 am - 12:30 pm
Room:   Panorama 2
Messe Frankfurt
Breaks:12:30 pm - 01:45 pm Lunch
Chair:   Thomas Schulthess, CSCS
Europe has long been leading the application development in high-performance materials science applications. Furthermore, computations in materials science have been among the top performing in supercomputing since the early 1990s, when performance began to be systematically recorded, and today it is one of the few domains that managed to keep up with the latest architectural developments. More recently, in particular under the leadership of the US materials genome initiatives, large data bases generated from simulations have become popular around the globe. The most interesting development however, is the convergence of data and extreme computing in materials science. In this session, we will hear from three eminent speakers who will report on new developments in the computational materials science community that are at the nexus between data, data analytics and high-performance computing. Claudia Draxl, who leads the development of EXCITING, a large community code in the field that stands out in terms of accuracy, will discuss the NOMAD Center of Excellence that has been developing an infrastructure to collect simulation data and making it available for large-scale data analytics. Nicola Marzari, a contributor to Quantum Espresso, one of the popular electronic structure codes, will discuss the MaterialsCloud and the MaX Centre of Excellence, that combine exascale developments, workflow management and high-quality curated data. Finally, Dirk Pleiter will discuss a federation of compute and data services on top of which systems like MaterialsCloud and the NOMAD repositories can run and scale to a large European data and compute infrastructure.

Presentations: Materials Discovery, Data on Demand & Open Science
11:00 am - 11:30 am
  Nicola Marzari, EPFL
From High-Performance Computing to Data-Driven Routes Towards New Insight into Materials Properties
11:30 am - 12:00 pm
  Claudia Draxl, Humboldt University Berlin & Fritz Haber Institute of the Max Planck Society
Federated Data & Compute Services for Materials Science & the Like
12:00 pm - 12:30 pm
  Dirk Pleiter, JSC