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

This project brought together a team with complementary software and scientific skills 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.

GULP is a program for performing HPC simulations on complex solids and clusters. The code is focused on analytical solutions, through the use of lattice dynamics, where possible, rather than on molecular dynamics. A variety of force fields can be used within GULP spanning the shell model for ionic materials, molecular mechanics for organic systems, the embedded atom model for metals and the reactive REBO potential for hydrocarbons. Analytic derivatives are included up to at least second order for most force fields, and to third order for many.

EPCC developed the software to improve the performance and capability of the GULP material science code by parallelising the code using OpenMP. The project partners; UCL, Bath, EPCC and Perth (Australia) provided wide-ranging expertise in the application of atomistic and electronic structure modelling techniques to study physical problems ranging from biomolecular systems to heterogeneous catalysis.

This project ran from 1 Oct 2011 to 30 Sep 2013. For further information visit the GULP project website