ASEArch - Algorithms and Software for Emerging Architectures

CCP5

PI: Prof Stephen Parker (Bath)

CCP5 is the Collaborative Computational Project for computer simulation of condensed phase materials at length scales spanning from atomistic to mesoscopic levels. Materials of interest are such as liquids, polymers, solids, surface materials and macromolecules.

For further information about the aims of this CCP please follow this link.

The main codes being developed within CCP5 are DL_POLY and DL_MESO.

Work on a GPU version of DL_POLY has been performed by Michael Lysaght and other researchers at STFC and ICHEC (Irish Centre for High-End Computing) as part of a Prace project, building on earlier work at STFC and ICHEC.

It is possible that ASEArch will undertake some work on a GPU version of the Lattice Boltzmann solver in DL_MESO.  Mark Mawson (Daresbury) has previously worked on an implementation of a Lattice Boltzmann solver on NVIDIA GPUs.

ASEArch contact: Lucian Anton (Daresbury)