MMM DDWG Outreach

As part of the Excalibur Project, the Materials Modelling community held their mini kick-off meeting in May 2020.  As well as introducing the project the meeting acted as a fact-finding exercise to target science applications which are sought for future Exascale HPC, the impact and what the challenges are to achieve this.
 
There were three sessions with breakouts to discuss near/medium target science application and it's impact, and challenges to overcome and how to work with the community.

DDWG Technical Working Group meetings

May 2021

MMM Scientific Case Studies: Open discussions

zoom: https://ukri.zoom.us/j/95411635124?pwd=OTBOcmN6ZTZNOWRQN3A3NEZpdEhTQT09

 

March 2021

API – finalise MMM exascale scientific applications, their impacts and requirements.  Develope a Python API (Application Programming Interface) for DFT-like codes to allow the high-level task-parallelism to be implemented in Python, using the API to call the DFT codes directly enabling the task-parallelism to be developed once and used immediately with all the DFT codes which support the API.  This Python layer will also enable rapid prototyping and development of new high-level methods, which will be immediately available in all the supporting DFT codes.

We will present the proposed DFT Python API, the ideas behind it and the possible benefits, with the aim of stimulating a discussion of the interface and what it can enable. We have prototyped some ideas which fit the CASTEP workflow.

9 February 2021

API – Introduction: the development of an API for each MMM software, i.e. the benefits of having APIs and a common set of requirements for an API.

1 December 2020

Python API and an overview of efforts at York (Phil Hasnip, York)

Background to proposal; Relevance to Exascale; Cross-code API; Example applications; Challenges — “librarification” of electronic structure and atomistic codes

Cross-cutting call

3 November 2020

Exascale (Peter Coveney, Chemistry, UCL); DDWG: Exascale Computing for System-Level Engineering: Design, Optimisation and Resilience (Timo Betcke, Mathematics, UCL); What are our scientific, representative, exemplar applications? (Ian Bush)

6 October 2020

Three presentations: MMM bid to KI RSE Call (Phil Hasnip, Physics, York); James Kermode (Warwick); Desirability of scaling up QMC (Dario Alfe, Earth Sciences, UCL); Summary of MMM Survey (Alin Marin, STFC, Daresbury); What are our scientific, representative, exemplar applications?: Grand challenge: Whole system modelling for catalytic reactions in which molecular modelling is coupled to modelling at the reactor scale to predict the performance of a real catalytic process (Richard Catlow)

1 September 2020

UKRI Supercomputing Science Case white paper; Excalibur Benchmarking Survey

4 August 2020

Introductions to working group members; discussion around Exascale Software survey and future workshop plans