Dr Charlie Wand and Prof Flor Siperstein from the Multiscale Modelling Group in theDepartment of Chemical Engineering and Analytical Science were recently awarded time on the national high performance computing facility, ARCHER2 thanks to some assistance from Research IT.

Flor and Charlie's current research involves using molecular simulation to investigate the fundamental driving forces that underpin polymer adhesion. This work involved investigating different relevant compositions, approximately 100 simulations were required for each composition using open-source software (LAMMPS).

Using the University Computational Shared Facility (CSF) each composition was taking approximately one month to run in total. Charlie was curious to know whether additional resources were available to improve the runtime and approached George Leaver, a Research Infrastructure Engineer (RIE), who suggested using the HPC Pool. George helped Charlie to perform the scaling tests to show that the simulation software would benefit from running on more cores.

In July 2020 a biannual call for ‘Access to HPC’ was opened by the EPSRC for access to ARCHER2. Another RIE, Dr Daniel Corbett, helped Charlie to complete the technical assessment required for the application including guidance on how the simulation code would scale and run on ARCHER2 and help with estimating the resources that were required.

Their application was successful with Charlie and Flor now up and running on ARCHER2. They have seen a substantial reduction in run time with each group of 100 simulations for a single composition running in under a week, providing the throughput required and freeing up space on the CSF and HPC Pool.

Charlie said “All the staff at Research IT were incredibly helpful with my application for time on ARCHER2, particularly Daniel who went above and beyond helping me answer some difficult technical questions that arose during the application process. I would recommend that anyone thinking of applying for time on national HPC facilities to approach Research IT for help.”

If you would like assistance in applying for time on ARCHER2 or just to discuss speeding up your research, get in touch with us for a chat.