Workshop III: Complex Scientific Workflows at Extreme Computational Scales

Part of the Long Program New Mathematics for the Exascale: Applications to Materials Science
May 1 - 5, 2023

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, May 1, 2023

Morning Session
8:00 - 8:55 Breakfast (hosted by IPAM)
8:55 - 9:00 Welcome & Opening Remarks: Dean Miguel García-Garibay (Dean of Physical Sciences, UCLA) and Dima Shlyakhtenko (Director, IPAM)

SESSION CHAIR: Ping Yang (Los Alamos National Laboratory)
9:00 - 9:50
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)

Enabling next-generation materials science simulations by automated workflows
PDF Presentation

 
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
Deborah Bard (Lawrence Berkeley National Laboratory)

The Superfacilty Model for Connected Science
PDF Presentation

 
12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50
5:00 - 5:15 Lightning Poster Session
5:15 - 6:30 Poster Session & Reception (Hosted by IPAM)

Tuesday, May 2, 2023

Morning Session
8:00 - 9:00 Breakfast (hosted by IPAM)

SESSION CHAIR: Mira Todorova (Max-Planck-Institut für Eisenforschung GmbH)
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
Alex Aiken (Stanford University)

Task-Based Programming with Legion
PDF Presentation

 
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:50
3:00 - 3:15 Break
3:15 - 4:05
4:15 - 4:30 Break
4:30 - 5:20

Wednesday, May 3, 2023

Morning Session
8:00 - 9:00 Breakfast (hosted by IPAM)

SESSION CHAIR: Joshua Schrier (Fordham University)
9:00 - 9:50
Ralf Drautz (Ruhr-Universität Bochum)

From electrons to the simulation of materials
PDF Presentation

 
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 12:45 Group Photo
12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
Michele Ceriotti (École Polytechnique Fédérale de Lausanne (EPFL))

Machine learning for atomic-scale modeling - potentials and beyond
PDF Presentation

 
3:30 - 4:00 Break
4:00 - 4:50

Thursday, May 4, 2023

Morning Session
8:00 - 9:00 Breakfast (hosted by IPAM)

SESSION CHAIR: Amedeo Perazzo (Stanford University)
9:00 - 9:50
 
10:00 - 10:15 Break
10:15 - 11:05
Johannes Blaschke (Lawrence Berkeley Laboratory)

ExaFEL: Achieving real-time XFEL data analysis using Exascale Hardware
PDF Presentation

 
11:15 - 11:30 Break
11:30 - 12:20
Seshu Yamajala (SLAC National Accelerator Laboratory)

Scaling NumPy applications from 1 CPU to thousands of GPUs
PDF Presentation

 
12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
Juliane Mueller (National Renewable Energy Laboratory)

Adaptive Computing and multi-fidelity learning
PDF Presentation

 
3:30 - 4:00 Break
4:00 - 4:50 Discussion

Friday, May 5, 2023

Morning Session
8:00 - 9:00 Breakfast (hosted by IPAM)

SESSION CHAIR: Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)
9:00 - 9:50
James Corbett (Lawrence Livermore National Laboratory)

Flux: a next generation resource manager for HPC and beyond
PDF Presentation

 
10:00 - 10:15 Break
10:15 - 11:05
Ping Yang (Los Alamos National Laboratory)

Autonomous Discovery for Separation Sciences
PDF Presentation

 
11:15 - 11:30 Break
11:30 - 12:20