Research IT

Research Computing Upgrade: A Researcher's Experience

Shahbaz Ahmad, a Postdoctoral Research Associate in Computational Chemistry, highlights how the recent hardware upgrade to the Computational Shared Facility (CSF) has significantly boosted his research efficiency and productivity. The enhanced computational power allows for significantly faster simulations, accelerating his work on homogeneous catalysis for converting nitrogen to ammonia and other valuable products.

As part of the Research Lifecycle Programme's investment in upgrading the University's flagship on-premise high performance computing resource, the Computational Shared Facility, new AMD processors were installed in Summer 2024, we spoke with a researcher to find out how the upgrade has impacted their work. Shahbaz shares his experience in his own words.

Shahbaz Ahmad

Background to this Research Project

This research employs advanced computational chemistry calculations to explore complex chemical processes. This work is crucial in developing innovative solutions in areas such as energy storage, catalysis, and materials science, all of which have a significant impact on technology and sustainability.

Broader Implications

Access to the AMD nodes enables pioneering research that would otherwise be unfeasible, fostering innovation in computational chemistry. This infrastructure provides a competitive advantage for the university, attracting researchers and funding opportunities.

CSF3 AMD Nodes

The AMD nodes have significantly increased the scale and complexity of the jobs we can execute, enabling calculations that were previously deemed impractical. Compared to older CSF3 nodes, the AMD nodes demonstrate markedly improved speed, even when using the same number of cores, reducing runtime for large-scale computations by up to 40%.

Impact on Research

This improvement has elevated research quality and reduced the time required to generate publishable results, ultimately enhancing our overall productivity.

Personal Reflection

The improved computational power has been transformative, empowering us to tackle ambitious projects with greater confidence. Investments in high-performance computing infrastructure, such as the CSF3 AMD nodes, are vital to sustaining the pace of innovation in science and technology.

Specific Benefits and Use Cases

The AMD nodes have enabled us to perform quantum chemical optimisations of molecules with over 300 atoms- an endeavour that was previously extremely slow with older computational facilities. Calculations that once struggled to complete even a single optimisation step now run efficiently, offering valuable insights into complex molecular systems.

Thank you, Shahbaz, for sharing your experience! If you have any questions about accessing the University's high performance computing resources or want to provide feedback, please reach out to us via Contact Research IT