I/O Profiling to Improve DL_POLY for Molecular Dynamics Simulation

We worked with the team at the U.K.'s STFC Hartree Centre to assess and improve the performance of a number of commonly used HPC applications. They used Altair Breeze™ 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 Breeze the Hartree Centre was able to reduce simulation software run time by at least 8% with a relatively small investment of time.