Modelling & simulation

ScotCHEM Computational Chemistry Symposium 2013 – or why I need to learn more Chemistry

Author: Toni Collis
Posted: 21 Jun 2013 | 17:05

Last week I attended ScotChem 2013 at the School of Chemistry, University of St Andrews. This two-day event  was founded by Carole Morrison (Chemistry, University of Edinburgh) and Tanja van Mourik (Chemistry, University of St Andrews) to bring together computational chemists in Scotland, and I went along to find out how the HPC community is involved in computational chemistry. This was also the first year that the ScotCHEM meeting was held over two days - the first day was focused on a CCP5 workshop on modelling the chemistry and biochemistry of condensed phases. This workshop also aimed to address the underrepresentation of women in Chemistry by showcasing an all-female cast! It certainly is impressive to see so many female computational chemists, as normally I feel surrounded by men!

GULP: HPC simulations of complex solids and clusters using static lattice techniques

Author: Iain Bethune
Posted: 29 Apr 2013 | 07:09

Inter-crystalline boundaries in ZSM-5

Materials science - understanding how the microscopic structure of matter gives rise to macroscopic properties of materials - is one of EPSRC's key research areas, with applications in fields as diverse as energy storage, electronics, fabrics and nanotechnology.  EPCC helps develop a number of important simulation codes in this area such as CP2K, GROMACS, and in this project GULP, the General Utility Lattice Program.

Scaling to thousands of GPUs on Titan

Author: Alan Gray
Posted: 26 Apr 2013 | 10:45

We have been among the first researchers to take advantage of the massive amounts of computing power available on the world's fastest "Titan" supercomputer (based at Oak Ridge National Laboratory). The full machine will boast 18 thousand GPUs, and just under half of these have been made available recently. We have shown that our highly scalable "Ludwig" soft matter physics application can efficiently take advantage of at least 8192 GPUs in parallel.

The APES Project

Author: Arno Proeme
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. Isoamyl acetate  


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