We describe recent development work carried out on the GPU-enabled classical molecular dynamics software package, DL_POLY. We describe how we have updated the original GPU port of DL_POLY 3 in order to align the ‘CUDA+OpenMP’- based code with the recently released MPI-based DL_POLY 4 package. In the process of updating the code we have also fixed several bugs which allows us to benchmark the GPU-enabled code on many more GPU-nodes than was previously possible. We also describe how we have recently initiated the development of an OpenCL-based implementation of DL_POLY and present a performance analysis of the set of DL_POLY modules that have so far been ported to GPUs using the OpenCL framework.
