Tuesday 24th September 2019

Enabling distributed kinetic Monte Carlo simulations for catalysis and materials science

Webinar, Wednesday 25th September 2019 15:00

Michail Stamatakis, UCL

Heterogeneously catalysed reactions constitute more than 70% of all chemical synthesis processes, supporting the UK chemical industry with a turnover of ~£50 billion. Developing such processes, however, is non-trivial and currently relies largely upon trial-and-error experimentation as well as empirical models of catalytic reaction kinetics. On the other hand, a molecular-level understanding of the physical and chemical events giving rise to catalysis, such as adsorption/desorption, surface diffusion and reaction, can yield truly predictive models, making it possible to design catalytic materials and reactors from first-principles. Such fundamental understanding can be achieved by means of kinetic Monte Carlo (KMC) simulations, which can predict performance metrics, such as activity, selectivity, yield and stability of the catalyst. However, KMC algorithms are inherently serial and therefore difficult to parallelise. Thus, it is challenging to simulate systems which are subject to or exhibit spatial variations at long scales.

To tackle this challenge, in the context of a recent eCSE project we have implemented the "Time Warp" algorithm in our software Zacros (, a general-purpose Fortran-based KMC code for catalysis and materials science. In this webinar we will discuss the key idea behind the code and provide some details on the implementation, both at the algorithmic level as well as the technicalities of programming it in Fortran. We will further present benchmarks and discuss ideas for enhancing the performance of the code.

Tier 2 RAP Call

EPSRC have opened the Tier 2 Open Access call.

The call is live and has a deadline for Technical Assessments of 17th October 2019 at 1600 and a closing deadline of 31st October 2019 at 1600 for applications.

The EPSRC call page can be found at:

and further details are available on the Cirrus Access page:

HPC User Forum

EPCC is pleased to be hosting the 75th HPC User Forum here in Edinburgh from 10Ė11 October 2019.

The forum, established in 1999 to promote the health of the global HPC industry, is open to anyone with an interest in high performance computing or high performance data analysis, including users, vendors, funders, and others.

Guest speakers from many high profile research projects, HPC vendors, industrial and academic users will be presenting - see the Agenda for details.

Event info:

ARCHER Image and Video Competition 2019

The ARCHER Image and Video Competition opens today with your chance to win prizes of £150 for each of

  • Best Image
  • Best Video
  • Best entry from an Early-career researcher

Plus a bonus prize of £100 for the best overall entry from the above three winners.

Show us how you demonstrate "ARCHER Enabling Research"

Full details and entry form at

Closing date : 30th September 2019

Programming the ARM64 Processor

30 September - 1 October 2019 at University of Cambridge

This two-day workshop will provide an introduction to, and hands on experience working with, the Arm HPC architecture and the accompanying ecosystem.

Starting with an introduction to current generation Arm HPC architectures, this workshop will provide an opportunity to build and run your own codes on a 64-node (4,000-core) Arm based super computer.

During the second half of the workshop we will cover more advanced, architecture specific, optimisations including a focus on Armís next generation of vectorisation instructions, SVE.

Further details and registration :

Free "Supercomputing" MOOC starting on 14th October 2019

Today's supercomputers are the most powerful calculating machines ever invented, capable of performing more than a thousand million million calculations every second. This gives scientists and engineers a powerful new tool to study the natural world - computer simulation.

This free 5-week online course will introduce you to what supercomputers are, how they are used and how we can exploit their full computational potential to make scientific breakthroughs. Register for the upcoming run on 14th October at

The FutureLearn platform has a paid "Upgrade" option that gives you access to the material for an extended period and the ability to obtain a Certificate of Achievement based on online tests. However, all other parts of the MOOC can be accessed for free during its run.

This course was developed by EPCC at the University of Edinburgh and by SURFsara as part of the EC-funded PRACE project.

Upcoming Training Opportunities

Registration open now

  • Enabling distributed kinetic Monte Carlo simulations for catalysis and materials science, Webinar, Wednesday 25th September 2019 15:00
  • Programming the ARM64 processor, Cambridge, 30 Sep - 1 Oct 2019
  • Hands-on Introduction to HPC for Life Scientists, Birmingham, 30 Oct - 1 Nov 2019
  • Free "Supercomputing" MOOC starting on 14th October 2019
  • Introduction to Spark for Data Scientists, The Alan Turing Institute, London, 31 Oct - 1 Nov 2019
  • Shared-memory Programming with OpenMP - Online course, four Wednesday afternoons, 13, 20, 27 November and 4 December 2019
  • Scientific Programming with Python, Queen's University Belfast, 16-17 December 2019

Registration opening soon

  • HPC Carpentry, EPCC, Edinburgh, 9 - 10 December 2019

Full details and registration at