Blog

Online LAMMPS training for ARCHER

Author: Julien Sindt
Posted: 31 Oct 2019 | 15:56

In October I ran an online training course teaching current and potential ARCHER users how to run LAMMPS. LAMMPS is a widely-used open-source molecular dynamics (MD) software developed at the National Sandia Laboratories, and is optimised to run well on HPC facilities. It consistently ranks in the top 10 most used programs on ARCHER. Although the course was run on ARCHER and with ARCHER users in mind, I tried to teach users how to use LAMMPS on any platform.

Precision persistent programming

Author: Adrian Jackson
Posted: 30 Oct 2019 | 12:48

Targeted Performance

Optane DIMM

Blog post updated 8th November 2019 to add Figure 6 highlighting PMDK vs fsdax performance for a range of node counts.

Following on from the recent blog post on our initial performance experiences when using byte-addressable persistent memory (B-APM) in the form of Intel's Optane DCPMM memory modules for data storage and access within compute nodes, we have been exploring performance and programming such memory beyond simple filesystem functionality.

For our previous performance results we used what is known as a fsdax (Filesystem Direct Access) filesystem, which enables bypassing the operating system (O/S) page cache and associated extra memory copies for I/O operations. We were using an ext4 filesystem on fsdax, although ext2 and xfs filesystems are also supported.

Fun and Games in Historic Melrose

Author: Lorna Smith
Posted: 23 Oct 2019 | 14:48

Set in the heart of the Scottish Borders and home to Melrose Abbey and Melrose RFC, a visit to Melrose is always a pleasure. Organised by St Mary's School, Bang Goes the Borders (21st September 2019) is a science festival aimed at families. Entirely free, the festival has loads of workshops and drop in sessions.  The ARCHER team and Wee Archie​ were sat alongside workshops and activities around lego robots, apple juice making, plaque busting, bees, birds, and much, much more.

Mining digital historical textual data

Author: Rosa Filgueira
Posted: 23 Oct 2019 | 10:43

Over the last three decades the collections of libraries, archives and museums have been transformed by large-scale digitisation. The volume and quality of available digitised text now makes searching and linking these data feasible, where previous attempts were restricted due to limited data availability, quality, and lack of shared infrastructures. One example of this is the extensive digital collection offered by the National Library of Scotland (NLS) (see Figure 1) [1], which can be accessed online and also downloaded for further digital humanities research.

Exploring the binding mechanism of glycomimetics to galectins through simulations

Author: Guest blogger
Posted: 21 Oct 2019 | 11:13

Domenica Capasso was an HPC-Europa visitor to University College London from 12 June to 11 August 2019. In this blog article she describes her work and time in London.

In June this year, I returned to London and I spent two months at the Department of Chemistry at UCL, funded by HPC-Europa and hosted by Professor Francesco Luigi Gervasio. My project concerns the galectins, β-D-galactoside binding proteins with important implications for tumorigenesis, inflammatory response and autoimmune disorders. During my first visit, we created a virtual library of candidate compounds, containing two saccharide residues with a bridging sulphur/selenium atom. These derivatives, targeting galectins, were obtained using structure-based drug design approaches and are synthesised and tested in my Institute in Naples.

Global or local - which is best?

Author: Adrian Jackson
Posted: 9 Oct 2019 | 17:30

Selfish performance

Sharing of resources has challenges for the performance and scaling of large parallel applications. In the NEXTGenIO project we have been focusing specifically on I/O and data management/storage costs, working from the realisation that current filesystems will struggle to efficiently load and store data from millions of processes or tasks all requesting different data sets or bits of information.

iCAIRD: the Industrial Centre for Artificial Intelligence Research in Digital Diagnostics

Author: Andrew Brooks
Posted: 26 Sep 2019 | 13:36

The iCAIRD project is working to establish a world-class centre of excellence in the application of artificial intelligence to digital diagnostics. The intention is that iCAIRD will allow clinicians, health planners and industry to work together, enabling research-active clinicians to collaborate with innovative SMEs to better inform clinical questions, and ultimately to solve healthcare challenges more quickly and efficiently.

Society of Research Software Engineering launches

Author: Neil Chue Hong
Posted: 23 Sep 2019 | 12:26

The Society of Research Software Engineering launched on 18th September. You can now become a member of the Society and, in doing so, help support software in research and the people who develop it.

ARCHER Embedded Computational Science and Engineering projects

Author: Chris Johnson
Posted: 18 Sep 2019 | 16:01

Since the start of the ARCHER UK National Supercomputing Service service, one hundred eCSE (embedded Computational Science and Engineering) projects have been awarded funding to carry out code improvements for software running on ARCHER and future Tier-1 services. Projects have come from a diverse range of disciplines with principal investigators (PIs), Co-Investigators (Co-Is) and technical staff involved from 44 different institutions across the UK.

ARCHER Data Transfer Guide now updated

Author: Caoimhin Laoide-Kemp
Posted: 13 Sep 2019 | 10:39

As ARCHER and the UK Research Data Facility (RDF) are both coming to the end of their service, many users will have to transfer their data to their own machines. Because of this, the ARCHER Data Transfer Guide has been updated to give more precise and up-to-date information about best practices for transferring data between ARCHER, the RDF, and remote machines.

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Tracy Peet
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t.peet@epcc.ed.ac.uk