GULP: HPC simulations of complex solids and clusters using static lattice techniques

Author: Iain Bethune
Posted: 29 Apr 2013 | 07:09

Inter-crystalline boundaries in ZSM-5

Materials science - understanding how the microscopic structure of matter gives rise to macroscopic properties of materials - is one of EPSRC's key research areas, with applications in fields as diverse as energy storage, electronics, fabrics and nanotechnology.  EPCC helps develop a number of important simulation codes in this area such as CP2K, GROMACS, and in this project GULP, the General Utility Lattice Program.

The "HPC simulations of complex solids and clusters using static lattice techniques" project, funded by EPSRC's 2011 Software Development Call, brings together a team with complementary software and scientific skills in order to develop the HPC capability of the most widely used static lattice simulation code, GULP, and thus tackle a range of challenging problems in materials science, including structure prediction of clusters, surfaces and solids, which are currently intractable.

The team comprises seven investigators located at four sites: UCL, Bath, EPCC and Perth (Australia), led by Dr. Scott Woodley at UCL and myself here at EPCC.  Our four academic groups provide wide-ranging expertise in the application of atomistic and electronic structure modelling techniques to study physical problems ranging from biomolecular systems to heterogeneous catalysis.

Our role on the project is to extend parallelisation in GULP using OpenMP to allow the code to efficiently harness the full capability of a HECToR compute node, for a range of types of calculation of interest.   In addition, we are supporting the team at UCL to further develop their in-house software, which automates many tasks that are otherwise done by hand; for example, the automated preparation of input files, which are refined on the fly by using feedback from prior runs, thus, greatly enhancing the efficient utilisation of GULP.

We are currently midway through the project, which runs from October 2011 to Sept 2013.  The image above (from Karwacki et al. (2009) Nat Mater 8 959) shows intra-crystalline "grain boundaries" within a single crystal of ZSM-5.  The developments to GULP in this project allows such a system to be simulated and fully understood at an atomistic level.

Contact

Iain Bethune, EPCC