ARCHER2 Weekly Newsletter

Message-passing programming with MPI

Online 23, 24 and 31 March 2022 09:00 - 16:30 GMT, 09:00 - 15:00 BST on final day

The world’s largest supercomputers are used almost exclusively to run applications which are parallelised using Message Passing. The course covers all the basic knowledge required to write parallel programs using this programming model, and is directly applicable to almost every parallel computer architecture.

Parallel programming by definition involves co-operation between processes to solve a common task. The programmer has to define the tasks that will be executed by the processors, and also how these tasks are to synchronise and exchange data with one another. In the message-passing model the tasks are separate processes that communicate and synchronise by explicitly sending each other messages. All these parallel operations are performed via calls to some message-passing interface that is entirely responsible for interfacing with the physical communication network linking the actual processors together. This course uses the de facto standard for message passing, the Message Passing Interface (MPI). It covers point-to-point communication, non-blocking operations, derived datatypes, virtual topologies, collective communication and general design issues.

The course is normally delivered in an intensive three-day format using EPCC’s dedicated training facilities. It is taught using a variety of methods including formal lectures, practical exercises, programming examples and informal tutorial discussions. This enables lecture material to be supported by the tutored practical sessions in order to reinforce the key concepts.

Further details and registration:

Advanced use of LAMMPS

Online, 31 March 2022 10:00 - 16:00 BST

This lesson provides an overview of some more advanced techniques and uses of LAMMPS. Specifically, we will be discussing:

  • Measuring and improving LAMMPS performance
    • Strong vs weak scaling for a range of systems
    • Smarter domain decomposition
    • Accelerators and what they do
  • Using LAMMPS with Python
  • Analysing systems through reruns
  • Advanced sampling methods with a focus on replica exchange

Target Audience: For this lesson, we expect attendees to be familiar with LAMMPS. We will not be covering how to prepare and run a parallel LAMMPS simulation (and we will assume that all attendees know how to do this already).

Further details and registration:

Efficient use of the HPE Cray EX Supercomputer ARCHER2

Online, 5 - 7 April 2022 09:00 - 17:00 BST

This three day workshop will provide attendees with the knowledge required to understand the most optimal way to port, execute and optimize applications for ARCHER2. The workshop is a mixture of lectures and practical hands-on sessions. Example exercises will be provided but attendees are encouraged to bring their own applications.

Specific topics that will be covered include:

  • Cray EX System Architecture
  • Compiling and running applications ( Programming Environment, compilers, libraries, Slurm )
  • Debugging tools
  • Application profiling
  • Optimization of applications for serial performance, parallel execution and efficient use of I/O

This is an opportunity to learn about the system hardware and software architecture, direct from HPE Cray Centre of Excellence experts, and we do not expect to be able to repeat this opportunity in the near future. No recordings will be provided so we encourage you to sign up now to ensure your place.

Further details and registration:

Recently added Known Issues

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

  • No recently added 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

  • Message-passing programming with MPI, Online, 23, 24 and 31 March 2022 09:00 - 16:30 GMT, 09:00 - 15:00 BST on final day
  • Advanced use of LAMMPS, Online, 31 March 2022 10:00 - 16:00 BST
  • Efficient use of the HPE Cray EX Supercomputer ARCHER2, Online, 5 - 7 April 2022 09:00 - 17:00 BST
  • Introduction to ARCHER2 for Software Developers, Online, 19 - 20 April 2022 10:00 - 16:00 BST
  • Introduction to GROMACS, Online, 21 April 2022 10:00 - 16:00 BST
  • Introduction to Modern Fortran, EPCC, Bayes Centre, University of Edinburgh, 26 - 27 April 2022 09:30 - 16:30 BST
  • HPC for CFD using Code_Saturne, Online, 27 - 28 April 2022 (27th 13:15-17:30, 28th 9:00-12:30 BST)

Further details

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


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