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ARCHER2 Weekly Newsletter

By ARCHER2 Service on April 27, 2022

Tags: newsletters 

Assessing the nature and role of band alignment of copper oxides heterostructures

Online webinar, Wednesday 27th April 2022 15:00 - 16:00

Interfaces are often pivotal elements of the physicochemical properties of a material and control the transport of energy in a range of technologies including solar cells, batteries, or thermoelectrics, to name a few. To achieve rational production and engineering of high performance photovoltaic or photoelectrochemical devices, a detailed understanding of the heterogeneity phenomena taking place at the materials interface is often a vital step. This presentation will describe some of the results achieved during my visit to Imperial College London, which was made possible via the HPC-Europa3 funding scheme. Heterointerfaces between suitable surface terminations of copper oxides were explored and their interfacial structure and electronic band bending analysed (based on density functional theory). Despite the fact that these materials have been studied extensively in literature, they still offer a great base to understanding fundamental physical and chemical properties due to the intimate coupling between their geometric, electronic, and magnetic degrees of freedom.

Further details and join link: https://www.archer2.ac.uk/training/#upcoming-training

Plotting and Programming with Python

28 April 2022 10:00 - 17:00 BST

This lesson is an introduction to programming in Python for people with little or no previous programming experience. It uses plotting as its motivating example. Please note that this lesson uses Python 3.

This one-day course aims to answer the following questions:

How do I…

  • …read tabular data?
  • …plot a single vector of values?
  • …create a time series plot?
  • …create one plot for each of several data sets?
  • …get extra data from a single data set for plotting?
  • …write programs I can read and re-use in future?

Further details https://www.archer2.ac.uk/training/#upcoming-training

Performance Analysis Workshop (Scalasca)

Online 9 - 10 May 2022 09:30 - 16:30 BST

Scalasca is a software tool that supports the performance optimization of parallel programs by measuring and analyzing their runtime behaviour. It uses execution profiles and traces generated by the community-developed Score-P instrumentation and measurement infrastructure. The analysis identifies potential performance bottlenecks – in particular those concerning communication and synchronization – and offers guidance in exploring their causes.

Scalasca targets mainly scientific and engineering applications based on the programming interfaces MPI and OpenMP, including hybrid applications based on a combination of the two. The tool has been specifically designed for use on large-scale systems, but is also well suited for small- and medium-scale HPC platforms. The software is available for free download under the New BSD open-source license.

This online course will cover how to use the tools in practice, delivered by members of their development team. Practical exercises will be conducted on the UK National HPC Service ARCHER2, an HPC Cray EX system; attendees will be given accounts on ARCHER2 for the duration of the course. Although example parallel programs will be provided, attendees are encouraged to analyse the performance of their own applications on ARCHER2. Those who are unfamiliar with building and running their applications on ARCHER2 are recommended to attend the course “Introduction to ARCHER2 for Software Developers” or view its recordings in the training materials archive.

Further details https://www.archer2.ac.uk/training/#upcoming-training

Survey on software, skills and infrastructure for research

Take the anonymous, 20-minute survey conducted by the Software Sustainability Institute.

The results will contribute towards EPSRC and UKRI policy on research computing and help direct funding, so it is vital that we hear from a broad range of researchers across the UKRI research community. We are especially keen to hear from traditionally underrepresented groups in research, including people identifying as female or non-binary, ethnic minorities and disabled people.

Further information:

Contact: software-survey@software.ac.uk

ARCHER2 Embedded CSE (eCSE) call

We are very pleased to announce that the 7th ARCHER2 eCSE call (ARCHER2 eCSE07) is now open for proposals. The deadline for submitting documents for technical evaluation is 16:00 on 24th May 2022 with the final deadline for proposal submission being 16:00 on 14th June 2022.

Embedded CSE (eCSE) support provides funding of between 1 and 12 person months inclusive for RSEs (Research Software Engineers, PDRAs or equivalent) to carry out software development of codes to be run on the ARCHER2 system. The code(s) may already be running on ARCHER2, where the aim is to improve performance or scalability, to add functionality or to improve the usability and maintainability, or the code(s) may be running elsewhere (e.g. on a Tier-2 system) and the proposal could be to bring the software up to a level where it would perform well on ARCHER2.

For this call, software which results in research which is within the remit of EPSRC is eligible. Funding can be requested for staff located at the institution of the PI, third parties, or can include staff from the centralised CSE support team or a mixture of the above.

More details of how to apply are available by following the link to the eCSE calls page from here

https://www.archer2.ac.uk/ecse/

together with details of the application and review process, assessment criteria eligibility, etc.

eCSE call dates

Deadline for submitting eCSE07 documents for technical evaluation: 16:00 on Tuesday 24th May 2022

Deadline for final eCSE07 submission: 16:00 Tuesday 14th June 2022

A recent webinar can be found here: https://www.archer2.ac.uk/training/courses/210203-ecse-webinar/

which includes a walk through of the submission of a proposal.

eCSE Webinar Thurs 28th April at 3pm

This eCSE Webinar will provide an overview of the eCSE programme, examples of work carried out during eCSE projects, and will describe the submission process including all the technical and logistical aspects of putting together a proposal. There will be the opportunity to ask questions about any aspect of the programme.

This online session is open to all. It will use the Blackboard Collaborate platform.

Details and join link: https://www.archer2.ac.uk/training/courses/220428-ecse-webinar/

eCSE Tutorial - Preparing an eCSE Proposal (09:30-12:30 10th May 2022)

In addition to the eCSE webinar, we would like to invite you to this workshop which will take prospective candidates (PIs and RSEs) through the process of preparing a proposal from the initial idea, right through to submitting the final proposal. We will discuss how to put a project team together, how to deal with any associated costings, and will include all the various aspects of the application form within the SAFE and any additional documents required. There will be lots of time for questions.

Timetable

  • 09:30 – 10:00 Welcome and Overview of proposal form in the SAFE
  • 10:00 - 10:20 Examples of projects
  • 10:20 – 10:40 Technical Evaluation document
  • 10:40 – 11:00 Project staffing, costings and travel
  • 11:00 – 11:30 Break
  • 11:30 – 11:50 Proposal document
  • 11:50 – 12:30 Tips, Summary, Questions

Join link and details: https://www.archer2.ac.uk/training/courses/220510-ecse-tutorial/

OneAPI Workshop

28 April 2022

EPCC, as part of the EuroCC, is hosting a OneAPI workshop in Edinburgh, which may be of interest to ARCHER2 users.

The workshop will introduce OneAPI, the programming framework and tool collection from Intel, and also DPC++, associated data parallel language.

There will be a range of presentations covering OneAPI, GPU and FPGA programming, and performance portability on the day, followed by access to systems to try out OneAPI after the event.

More information on the timetable and registration details.

Recently added Known Issues

The “Known Issues” page of the ARCHER2 Documentation https://docs.archer2.ac.uk/known-issues/ lists all current open known issues including a description of the issue, its symptoms and any work-arounds.

  • No recent issues

Upcoming ARCHER2 Training

  • Message-passing Programming with MPI, Online, always-open self-service course
  • Shared Memory Programming with OpenMP, Online, always-open self-service course
  • QM/MM with GROMACS + CP2K, Online, Always open - self-service course

  • HPC-Europa3 project – assessing the nature and role of band alignment of copper oxides heterostructures, Online webinar, Wednesday 27th April 2022 15:00 - 16:00
  • HPC for CFD using Code_Saturne, Online, 27 - 28 April 2022 (27th 13:15-17:30, 28th 9:00-12:30 BST)
  • Plotting and Programming with Python, Online, 28 April 2022 10:00 - 17:00 BST
  • eCSE Webinar, Online, Thursday 28th April 2022 15:00 - 16:00 BST
  • Performance Analysis Workshop (Scalasca), Online, 9 - 10 May 2022 09:30 - 16:30 BST
  • eCSE Tutorial - Preparing an eCSE Proposal , Online, Tuesday 10th May 2022 09:30-12:30 BST

Further details https://www.archer2.ac.uk/training/#upcoming-training

Twitter: https://twitter.com/ARCHER2_HPC

Recordings of past courses and virtual tutorials can be found here: https://www.archer2.ac.uk/training/materials/