ARCHER2 Weekly Newsletter

Introduction to CP2K

Online 11 - 12 October 2021 13:00 - 16:00 BST

CP2K is a quantum chemistry package for performing atomistic simulations which has a variety of applications and features. CP2K is used for wide variety of systems such as solid-state systems, molecules, liquids and biological systems. It is optimized for using density functional theory (DFT) with the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials.

This course is designed to teach attendees how to run basic CP2K calculations and give them the key knowledge required for doing so. It will cover the important options in the CP2K input file and how to set up a CP2K calculation before going through some hands-on practical exercises.

Full details and registration

Understanding Package Performance

Online 28 October 2021 09:30 - 16:30 BST

As parallel packages for computational science become more sophisticated, it becomes more difficult for a researcher to understand the most important factors that determine end-to-end productivity from initial input data to final result. Aspects such as file IO and data transfer can be just as important in practice as the performance and parallel scalability of the application itself. This course will provide an introduction to understanding your research workflow, the place of HPC application performance within the workflow, an introduction to benchmarking parallel applications and how you can use benchmark data to make decisions on running your research on HPC systems.

The lesson aims to answer the following questions:

  • How can I understand the end-to-end performance of my research workflow and, particularly, how does my use of HPC fit into this workflow?
  • How do I measure parallel application performance and which metrics should I use and when?
  • What decisions on my use of HPC can I make based on performance measurements?

Full details and registration

ARCHER2 for Software Developers

Online 29 - 30 November 2021 10:00 - 16:00 GMT

The lesson aims to answer the following questions:

  • What hardware is available on ARCHER2?
    • What does they consist of (login nodes, compute nodes, file systems, backup)?
    • How does this impact me as a user?
  • How can I access ARCHER2 interactively and transfer data?
  • What does the ARCHER2 application development environment look like and how do I use it?
  • How do I write job submission scripts and submit them to the ARCHER2 scheduler?
  • How can I be a good ARCHER2 citizen?
  • How can I check what resources I am using and look at historical usage?

Target Audience:

This lesson provides an introduction to using ARCHER2 for user who:

  • have already used other HPC systems; and
  • want to compile (and possibly) develop HPC software on ARCHER2.


You should have used remote HPC facilities before. In particular, you should be happy with connecting using SSH, know what a batch scheduling system is and be familiar with using the Linux command line. You should also be happy editing plain text files in a remote terminal (or, alternatively, editing them on your local system and copying them to the remote HPC system using scp). Finally, you should be comfortable with compiling parallel HPC source code that uses MPI and OpenMP.

Full details and registration

Cirrus: Accelerated Computing Resource for Researchers

Online webinar, 12th October 2021 14:00 - 15:00 BST

Not ARCHER2 training but likely to be of interest to ARCHER2 users.

Paul Graham, Senior Solutions Architect, NVIDIA

Cirrus is the high performance computing and data science service hosted and run by EPCC at The University of Edinburgh. It now has a GPU partition with 38 x 4-GPU nodes providing a fantastic resource for accelerating research. The goal of the two sessions is to give an overview of some of the ways and best practices to take advantage of GPUs via both traditional HPC simulation and new approaches to research using artificial intelligence and data science. No previous GPU knowledge is assumed, target audience is research software engineers and researchers interested in using GPUs.

Each session is self-contained, i.e. attendance at session 1 not necessary for session 2.

  • Session 2: AI & Data Science – tools and frameworks

Full details

CompBioMed’s 18th e-seminar

6 October 2021 at 3pm CEST Focus on High Performance Containers

Not part of ARCHER2 but may be of interest to ARCHER2 users.

Further details

Name change for ARCHER2 4 Cabinet System

The name for the ARCHER2 4 Cabinet service is being changed to from Wednesday 6th October

This is to allow to be used for the full ARCHER2 23 Cabinet service when the service opens. will no longer function for the 4 cabinet service so please change to using now. - ARCHER2 4 Cabinet Service – Full ARCHER2 Service (when the service opens)

ARCHER2 Image and Video Competition 2021

The ARCHER2 Image and Video Competition is 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/ARCHER2 Enabling Research”

Full details and entry form at

Closing date : Extended to 17th October 2021

HPC-Europa3 Transnational Access visitor programme

FINAL call for applications: closing date 11th November 2021.

HPC-Europa3 funds collaborative research visits for computational scientists in any discipline which can use High Performance Computing (HPC). Visits can currently be made to research institutes in Finland, Germany, Greece, Ireland, Italy, the Netherlands, Spain or the UK. UK-based researchers can benefit in two ways: either by visiting a research group elsewhere in Europe, or by hosting a research visitor from another country.

What does HPC-Europa3 provide?

  • Funding for travel, living and accommodation expenses for visits of up to 13 weeks.
  • Access to world-class High Performance Computing (HPC) facilities.
  • Technical support to help you make best use of the HPC systems.
  • Collaborative environment with an expert in your field of research.

Who can apply?

  • Researchers of all levels, from postgraduate to full professors.
  • Researchers from academia or industry.
  • Researchers currently working in a European Union country or Associated State (see for full list of Associated States).
  • Researchers may not visit a group in the country where they currently work.
  • A small number of places may be available for researchers working outside these countries - please contact for more information.

How do I apply?

Apply online at by 11th November 2021.

This is the FINAL closing date for applications under HPC-Europa3.

Applicants should receive the selection panel’s decision in late December, so visits should be planned for no earlier than mid-January. However, ALL visits must be complete by 30th April 2022, when the programme ends.

For more information and to apply online, visit:

For overview videos and interviews with recent visitors, see:

Follow HPC-Europa3 on Twitter for project news:

Upcoming ARCHER2 Training

  • Introduction to CP2K, Online, 11 - 12 October 2021 13:00 - 16:00 BST
  • Understanding Package Performance, Online, 28 October 2021 09:30 - 16:30 BST
  • ARCHER2 for Software Developers, Online, 29 - 30 November 2021 10:00 - 16:00 GMT
  • Message-passing Programming with MPI, Online, always-open self-service course
  • Shared Memory Programming with OpenMP, Online, always-open self-service course

Further details

New virtual tutorials will be announced soon via: ARCHER2 website:


Recordings of past courses and virtual tutorials can be found here: