Computational Engineering
Before the current era of massively parallel high performance computing (HPC) the size and complexity of systems tractable to computational modelling were limited and silo-ed. For example, atomistic modelling techniques to probe the physical and chemical properties of materials achieved high accuracy for nanoscale models; progressing to the microscale and from there to the macroscale required distinct methods and codes used separately with extra- and inter-polations carried out between the scales. In other words, multiscale (and multiphysics) system modelling was a difficult task. Nowadays, thanks to the increasing availability of exascale computing and thanks to schools, workshops and conferences run by computational communities, multiscale, (and multiphysics) approaches are gaining momentum.
This month, Dr. Stefano Rolfo, Dr. Charles Moulinec and Georgia Lomas (all of the Scientific Computing Department-STFC) were three of the five organisers of a long-awaited, covid-postponed CECAM [1] school held at the Politecnico di Torino in Italy. The school 'Advanced Multiscale CFD and Turbulence Modelling targeting HPC' covered two scientific areas: Computational Fluid Dynamics (CFD) at various scales, and HPC. These areas were brought together in the context of equilibrium flows (macroscale), focusing on turbulence modelling, with the aim of interlinking CFD and HPC, to show that advanced multiscale modelling (turbulence for 3-D problems) is only possible thanks to HPC. The path for developing and optimising a massively parallel piece of CFD+HPC software was also covered during the two and a half day event.
There were seventeen in-person attendees all of whom successfully ran multiscale simulations (shown in the screenshot above) on Italy's HPC Galileo100 [2] at CINECA [3]. Special thanks are extended to CCP-NTH [4] and UKTC [5] for co-sponsoring the event.
Materials Science
Early in July the HPC Materials Chemistry Consortium (MCC) [6] held a three-day conference bringing together researchers from the MCC community and distinguished external speakers. The program was split into eight sessions (as labelled in the image below) where a mix of speakers presented their latest scientific results, leading to many lively discussions.
The
organising committee comprised Georgia Lomas, Dr. Alin-Marin Elena. Prof. Thomas Keal, (all of SCD-STFC) Dr. Alexey
Sokol, and Prof. Scott Woodley (both of University College London).
 Biomaterials and Soft Matter
|  Environment and Smart Materials
|  Fundamentals of Nano-dimensional Materials
|
 Fundamentals of Surface and Interfaces
|  Fundamentals of Bulk Materials
|  Materials Discovery
|
  Reactivity and Catalysis Materials for Energy Generation, Storage and Transport
|
Above are some examples of talks from each of the (labelled) sessions corresponding to the eight themes of MCC.
Although the event was hybrid, most of the 75 participants attended in person where they were able to share their progress and knowledge with members of the MCC community, in addition to their experiences of external outreach activities.
The MCC expresses gratitude for the funding it receives from EPSRC, and to STFC - Daresbury Laboratory and CCP-QC [7] for sponsoring this event.
[1] 
[2] GALILEO100
[3] CINECA
[4] 
[5] 
