Modeling Materials at Realistic time Scales via Optimal Exploitation of Exascale Computers and Artificial Intelligence
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 ScopeReal 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 FormatThe 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 & LocationThe 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 AccommodationAccommodation will be at nearby hotels. Organizers
ProgrammeSession 1: Architectures of exascale computers and necessary coding concepts
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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 |
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 |
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 |
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 |
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 |
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 |
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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 |
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13:15 | Lunch | |
14:30 | Parallel Sessions Giulia Galli, Francois Gygi(tbc), Juan de Pablo, and all PD and students of previous sessions |
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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.dePhone: +49-30-2093-66350
Fax: +49-30-2093-13-66350
Postal address:
IRIS Adlershof
Sitz: Zum Großen Windkanal 2
Unter den Linden 6
10099 Berlin, Germany