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.
Posted: 8 Oct 2016 | 11:46
Posted: 8 Jun 2015 | 16:41
Over 18 months ago, we kicked off the ExTASY project. Our lofty aim was to tackle one of the 'Grand Challenges' of biochemistry - effective sampling of complex biomolecules using Molecular Dynamics to provide a physical understanding of their function and behaviour.
Posted: 4 Nov 2014 | 10:52
Posted: 20 May 2013 | 17:43
The CSC (IT Center for Science) in Helsinki could be said to be EPCC's equivalent in Finland, at least when it comes to the provision and support of high-performance computing services to academia and industry.
Posted: 23 Apr 2013 | 10:23
The picture of a great ape cousin hoarding food at Edinburgh Zoo is deliberately misleading! The "APES" acronym (pronounced "A-PES") actually stands for Advanced Potential Energy Surfaces, and refers to a new project that EPCC is involved in. The project in question is an NSF-EPSRC funded US-UK collaboration that aims to incorporate APES into a range of computational chemistry packages. EPCC's main contribution will be to parallelise software to take advantage of the large-scale compute resources offered by supercomputing clusters such as HECToR and its upcoming successor, ARCHER, as well as NFS-provided resources in the US. This should equip researchers with better tools to advance their understanding of the structure and function of molecules such as, hypothetically, the smell molecule isoamyl acetate (shown), which interacts with simian olfactory receptors to give bananas their irresistible allure.