ARCHER2 Weekly Newsletter

QM/MM with GROMACS + CP2K online self-service course

This course explains key aspects relating to the use of QM/MM for biomolecular simulation with these GROMACS and CP2K codes and equips participants with the ability to start using these two codes for this purpose in their own research. Participants are provided with the opportunity to gain hands-on practical experience running several example calculations on ARCHER2, the UK national supercomputing service.

Paper submissions invited for pilot HPC ReproHack

The Sulis tier 2 HPC service and the ReproHack foundation will be running a pilot HPC ReproHack at the University of Warwick in late March, funded by UKRI.

During February, we are inviting authors to submit their HPC-intensive published manuscripts or preprints to the ReproHack Hub. Teams of enthusiastic graduate students (supported by experienced subject mentors) will select papers from those submitted and attempt to independently reproduce the corresponding research data over 10 days in late March. Submitting authors will be given feedback on the reproducibility of their work. A substantial allocation of both CPU and GPU time is available for this exercise. We hope authors will benefit from independent feedback on the reproducibility of research outputs which depend on long-running calculations in a HPC environment, something which is rarely tested independently. Papers can be submitted at any time, but must be received before the end of February for inclusion in the pilot event. To submit papers to the event visit and tag your paper with “HPC”.

International HPC Summer School 2022

Graduate students and postdoctoral scholars from institutions in Canada, Europe (including UK), Japan and the United States, are being invited to apply to participate in the 12th International HPC Summer School, to be held June 19-24 in Athens, Greece, hosted by the Partnership for Advanced Computing in Europe (PRACE). The deadline for application is 23:59 AOE on January 31, 2022.

ARCHER2 Embedded CSE (eCSE) call

We are very pleased to announce that the 6th ARCHER2 eCSE call (ARCHER2 eCSE06) is now open for proposals. The deadline for submitting documents for technical evaluation is 16:00 on 22nd Feb 2022 with the final deadline for proposal submission being 16:00 on 15th Mar 2022.

Embedded CSE (eCSE) support provides funding to the ARCHER2 user community to develop software in a sustainable manner to run on the ARCHER2 system. 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. Proposals may request effort from between 1 and 12 person months (inclusive).

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

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

eCSE call dates

Deadline for submitting eCSE06 documents for technical evaluation: 16:00 on Tuesday 22nd February 2022

Deadline for final eCSE06 submission: 16:00 Tuesday 15th March 2022

A recent webinar can be found here:

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

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

Further details

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


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