Whitepaper: I/O profiling to improve DL_POLY, achieving an 8% improvement for molecular dynamics

Ellexus is working with the team at the Science and Technology Facilities Council (STFC) Hartree Centre to assess and improve the performance of a number of commonly used high performance computing (HPC) applications. The Hartree Centre provides some of the most advanced HPC, data and AI technologies in the world to support UK research and industry.

Recently, the team at the Hartree Centre used the I/O profiling tools from Ellexus to profile and improve DL_POLY, a general purpose classical molecular dynamics (MD) simulation software developed at STFC’s Daresbury Laboratory. This paper presents the initial findings and performance improvements that have been submitted to the DL_POLY development repository.

By looking at the I/O patterns using the Ellexus tools the Hartree Centre was able to reduce run time of the simulation software by at least 8% with a relatively small investment in time.