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ARCHER2 Weekly Newsletter

By ARCHER2 Service on April 29, 2026

Tags: newsletters 

Learning (from) protein dynamics

Free webinar, Wednesday 29th April 2026 15:00 - 16:00

Proteins are nanoscale molecular machines whose function is determined not only by their structure, but by how they move and change shape over time. Understanding these dynamics is essential for explaining biological processes and for designing new therapeutics. Molecular dynamics simulations can model protein motion at atomic resolution, generating vast, high-dimensional datasets that capture these conformational changes. Analysing and exploiting this data at scale is a major computational challenge.

In this talk, we will introduce how molecular simulations are used to study protein dynamics, and then present a machine-learning approach based on convolutional neural networks that learns a compact, continuous representation of large simulation datasets. Implemented in our software molearn, the model reduces millions of atomic degrees of freedom to a low-dimensional latent space that preserves the key dynamical features. We will show how this representation can be used to generate new molecular conformations and explore transition pathways between states.

Full details and join link

ARCHER2 Capability Days: 12-14 May 2026

The fifth ARCHER2 Capability Days session will run from 12-14 May 2026. ARCHER2 Capability Days are a mechanism to allow users to run large scale tests on the system free of charge. The motivations behind Capability Days are:

  • Enhancing world-leading science from ARCHER2 by enabling modelling and simulation at scales that are not otherwise possible.
  • Enabling capability use cases that are not possible on other UK HPC services.
  • Providing a facility that can be used to test scaling to help prepare software and communities for future large-scale resources.

Capability Days are made up of two parts:

  • 0900-1900 BST, 12 May 2026 - pre-Capability Days session (“pre-capabilityday” QoS) to allow users to test scaling and job setup ahead of full Capability Day
    • Supports jobs 256-1024 nodes, 1 hour maximum run time
    • Jobs are uncharged
  • 0800 BST, 13 May - 1400 BST, 14 May 2026 - Capability Days session (“capabilityday” QoS)
    • Supports jobs 512-4096 nodes, 2 hours maximum run time
    • Jobs are uncharged

More information on Capability Days and how to submit jobs can be found on the ARCHER2 documentation

GPU programming with kernels

This three-day course will provide an introduction to GPU computing with HIP aimed at scientific application programmers wishing to develop their own software. The course will give a background on the difference between CPU and GPU architectures as a prelude to introductory exercises in HIP programming. The course will discuss the execution of kernels, memory management, among other topics.

The course will not discuss programming with compiler directives, but does provide a concrete basis of understanding of the underlying principles of the HIP model which is useful for programmers ultimately wishing to make use of OpenMP or OpenACC. The course will not consider graphics programming, nor will it consider machine learning packages.

Note that the course is also appropriate for those wishing to use NVIDIA GPUs via the CUDA API, although we will not specifically use CUDA.

Full details and registration

Webinar: EuroHPC Access Calls

Wednesday 13 May 2026, 9:00 - 11:30 (BST)

Join us for a webinar, co-organised with the User Forum and, designed to guide participants through the full lifecycle of applying for EuroHPC Access Calls.

EuroHPC Access Calls provide HPC users and developers from both public and private institutions the opportunity to apply for supercomputing resources across all EuroHPC JU machines. These calls are highly competitive and require a strong combination of scientific excellence and technical readiness.

Talks will focus on:

  • proposal preparation
  • scientific and technical evaluation
  • benchmarking
  • successful project execution

Each talk is led by experts from leading European HPC organisations who will provide practical guidance on the structure of the EuroHPC Access Calls, sharing insights from real-world experiences of successful applicants.

Registration is required

Durham HPC Days 2026

The Durham HPC Days bring together researchers, developers, and practitioners to explore the frontiers of high-performance computing, data analysis, and scientific innovation.

Join EPCC and colleagues from across the community for a week of talks, workshops, and hands-on tutorials. Topics spanning from Green HPC and Quantum Computing to the people who make it all possible.

Registration extended to May 1st, secure your spot

Curious about what’s in store? The programme is now live

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

Further details of upcoming training

We always welcome researchers wishing to present their work in a webinar - please contact the Service Desk if you would be interested in presenting your work.

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Recordings of past courses

Recordings of past virtual tutorials