Modeling Materials at Realistic time Scales via Optimal Exploitation of Exascale Computers and Artificial Intelligence

A Workshop and Hands-on Tutorial,
July 25 – 29, 2022

Apply for registration until June 12,  2022
 
 
       

The event is planned in terms of two stages: a high-level CECAM workshop and a subsequent hands-on tutorial. Both activities address the concepts and implementations that are needed in order to link the Quantum Mechanical (QM) description of electrons in materials, to the statistical mechanics principles that address the larger time and length scales governing real-life situations.

During the first 3 days, the workshop will focus on recent and important developments addressing exascale scientific computing applications and related artificial intelligence (AI) methods, with a specific focus on urgent and critical aspects in the domain of computational materials science. In particular, we will address how exascale computing can contribute to the enhanced performance of materials modeling, in terms of higher accuracy, precision and degree of inter-operability between different modeling length- and time-scales. These technical aspects will be presented and discussed by leading experts in different domains, thus giving the opportunity to explore similarities and differences in the various current state-of-the-art approaches towards exascale computing, as well as the management of modeling workflows and corresponding output data of interesting materials properties.

Then the following 2 days will consist of tutorials and hands-on demonstrations that will focus on recent progress in (1) first principles simulations and (2) advanced sampling methods and software, and (3) the coupling of first principles molecular dynamics simulations and advanced sampling methods. In particular, examples using the Qbox code coupled with with the SSAGES suite of codes and I-Pi will be discussed in detail, with several hands-on examples.

General Scope

Real materials are not necessarily in thermal equilibrium, and a careful understanding of the micro-structure of any material (e.g. grains and grain boundaries) is crucial for the estimation of important materials properties and functions. Thus, QM techniques have necessarily to be connected to molecular mechanics (MM), large-scale molecular dynamics (MD), kinetic Monte Carlo (kMC), and computational fluid dynamics (CFD), just to name a few methodologies. Very importantly, we need robust connections between all such modelling techniques, including a detailed understanding of the various errors and uncertainties involved. Moreover, in order to properly interpret the corresponding results, we need all such inter-connections to be fully reversible, i.e. not just able to transition from small to large scales but also conversely.

The Handbook of Materials Modeling (2005) is one of the main classical references in this domain of scientific computing [1], and its 2nd edition has since appeared in 2020 [2]. This has now turned into a six-volume major review masterwork, reflecting the significant developments in all aspects pertaining to computational materials research over the past decade or so, including major progress in the formulation of increasingly realistic multi-scale modeling approaches, workflows and models. However, two recent innovations in materials modeling applications are still relatively poorly and sparsely covered in the currently available review literature, namely exascale computing and related artificial intelligence (AI)-based methods. These two topics will be the main focus of our attention within our proposed workshop and associated tutorial school.

[1] Handbook of Materials Modeling, 2005, S. Yip (ed), ISBN 978-1402032875, Springer, Cham
[2] Handbook of Materials Modeling, 2nd ed., 2020, W. Andreoni and S. Yip (eds), ISBN 978-3319788760, Springer, Cham

Format

The event will start with a high-level workshop (3 days). Talks, discussions, and poster sessions will be held as a regular meeting involving the physical presence of all participants (some but very few talks may be presented virtually).

Each of the five main sessions during the first part of the workshop (throughout the first three days) will start with an introduction (15 minutes) by a renowned scientist, the so-called “moderator” for that particular session. The subsequent talks in the corresponding session will then last for 30 minutes each, and will be followed in turn by 10 minutes of general Q&A discussion.

The following 2-day hands-on tutorial  will include coupling first principles molecular dynamics simulations and advanced sampling methods using the Qbox code coupled with with the SSAGES suite of codes and I-Pi. Several examples will be discussed with hands-on demonstrations, and opportunities will be provided for students to develop simulation strategies of direct relevance to their own research with the help of expert instructors.

Date & Location

The Workshop will take place during the period of July 25-29, 2022, at the Humboldt Universität zu Berlin at Campus Adlershof.

A more detailed description of way can be found here.

Hotel Accommodation

Accommodation will be at nearby hotels.

Organizers

Programme

Session 1: Architectures of exascale computers and necessary coding concepts
Moderator: Erwin Laure

15:00 Introduction Erwin Laure Max Planck Computing and Data Facility, Germany
15:15 The supercomputer Fugaku - AI and Big Data Kento Sato RIKEN Center for Computational Science, Japan
15:55 Coffee break
16:15 El Capitan: The LLNL Exascale System Bronis de Supinski Lawrence Livermore National Laboratory, USA
16:55 tba Carlo Cavazzoni Leonardo Lab, Italy
17:35 tba Jesus Labarta Mancho Barcelona Supercomputing Center - Centro Nacional de Supercomputación (BSC-CNS), Spain
All talks 30 minutes + 10 minutes discussion
 
18:20
-20:30
Poster Session

Session 2: Multi-scale modeling at the exascale
Moderator: Sara Bonella

09:00 Introduction Sara Bonella CECAM / École Polytechnique Fédérale de Lausanne, Switzerland
09:15 Exascale challenge for workflows and multi-scale modeling Modesto Orozco Institut de Recerca Biomèdica, IRB Barcelona, Spain
09:55 Exascale workflows Geoffroy Hautier Dartmouth College, USA
10:35 Coffee break
10:55 Mesoscale algorithms and codes in exascale architectures Massimo Bernaschi Consiglio Nazionale delle Ricerche (CNR), Italy
11:35 Multiscaling from CFD downwards Petros Koumoutsakos (tbc) Harvard University, USA
12:15 Lunch break
13:45 Kinetic Monte Carlo Qian Yang University of Connecticut, USA
14:25 Multiscale modeling in soft and biological matter Matej Praprotnik Kemijski Inštitut, National Institute of Chemistry, Slovenia
15:05 Coffee Break
All talks are 30 minutes + 10 minutes discussion
 

Session 3: AI for molecular modelling
Moderator: Kurt Kremer

15:25 Introduction Kurt Kremer Max Planck Institute for Polymer Research, Germany
15:40 Extracting Design Principles from Physics-Inspired Machine Learning Rose K.
Cersonsky
University of Wisconsin, Madison USA (soon)
16:20 TBA Giulia Galli Universität of Chicago, USA
17:00 AI for kinetic properties of coarse-grained methods Tristan Bereau University of Amsterdam, Netherlands
17:40 Big data science in porous materials Berend Smit École Polytechnique Fédérale de Lausanne, Switzerland
18:20 End
All talks are 30 minutes + 10 minutes discussion
 
19:00
-21:00
Poster Session

Session 4: Artificial intelligence concepts
Moderator: Claudia Draxl

09:00 Introduction Claudia Draxl IRIS Adlershof / Humboldt-Universität zu Berlin & Fritz Haber Institute of the Max Planck Society, Germany
09:15 Finding structure in data, identifying maps of materials properties, and detecting the "materials genes" Matthias Scheffler IRIS Adlershof / Humboldt-Universität zu Berlin & Fritz Haber Institute of the Max Planck Society, Germany
09:55 Machine learned potential-energy surfaces Roberto Car Princeton University, USA
10:35 Coffee break
10:55 Machine learned potential-energy surfaces Cecilia Clementi Freie Universität Berlin, Germany
11:35 Data-driven discovery of rare phenomena Mario Boley Monash University, Australia
12:15 Lunch
All talks are 30 minutes + 10 minutes discussion
 

Session 5:  Challenges in atomistic modelling
Moderator: Ignacio Pagonabarraga

13:45 Introduction Ignacio Pagonabarraga CECAM / École Polytechnique Fédérale de Lausanne, Switzerland
14:00 Exhilarating exascale explorations in materials space Nicola Marzari
 
École Polytechnique Fédérale de Lausanne, Switzerland
14:40 Design of macromolecular products and processes from scratch Juan de Pablo University of Chicago, USA
15:20 Grand canonical replica exchange MD from first principles Luca Ghiringhelli IRIS Adlershof / Humboldt-Universität zu Berlin & Fritz Haber Institute of the Max Planck Society, Germany
16:00 Coffee break
All talks are 30 minutes + 10 minutes discussion
 
16:30 Departure to the conference outing: Graffiti tour at the former US listening station
Conference dinner in the Grunewald

Hands-on tutorial: Day 1

9:00 Introduction to ab initio molecular dynamics and DFT

Giulia Galli, University of Chicago, Pritzker School of Molecular Engineering, USA
Francois Gygi, University of California Davis, USA (tbc)
11:00 Coffee break
11:15 Introduction to advanced sampling methods

Juan de Pablo, University of Chicago, Pritzker School of Molecular Engineering, USA
Ludwig Schneider, University of Chicago, Pritzker School of Molecular Engineering, USA
13:15 Lunch
14:30 Hands-on: Introduction to QBox

Francois Gygi, University of California Davis, USA (tbc)
Arpan Kundu, University of Chicago, Pritzker School of Molecular Engineering, USA
15:30 Hands-on: Introduction to SSAGES

Pablo Zubieta, University of Chicago, Pritzker School of Molecular Engineering, USA
Ludwig Schneider, University of Chicago, Pritzker School of Molecular Engineering, USA
16:30 Coffee Break
16:45 Hands-on: Coupling of ab initio and advanced sampling techniques

Elizabeth M. Y. Lee, University of Chicago, Pritzker School of Molecular Engineering, USA
Gustavo Perez, University of Chicago, Pritzker School of Molecular Engineering, USA
17:45 End

Hands-on tutorial: Day 2

9:00 Hands-on Problem # 1

Arpan Kundu, University of Chicago, Pritzker School of Molecular Engineering, USA

Elizabeth M. Y. Lee, University of Chicago, Pritzker School of Molecular Engineering, USA
11:00 Coffee break
11:15 Hands-on Problem # 2

Gustavo Perez, University of Chicago, Pritzker School of Molecular Engineering, USA
Pablo Zubieta, University of Chicago, Pritzker School of Molecular Engineering, USA
Ludwig Schneider, University of Chicago, Pritzker School of Molecular Engineering, USA
13:15 Lunch
14:30 Parallel Sessions

Giulia Galli, Francois Gygi(tbc), Juan de Pablo, and all PD and students of previous sessions
Session 1: Hands-on Problem # 3 Session 2 : Exploratory/discovery session with experts
16:30 End

Contact

For all further information related to this event, please send an email to the following address:

Email: officeiris-adlershof.de
Phone: +49-30-2093-66350
Fax: +49-30-2093-13-66350

Postal address:
Humboldt-Universität zu Berlin
IRIS Adlershof
Sitz: Zum Großen Windkanal 2

Unter den Linden 6
10099 Berlin, Germany