Computing
Queen Mary is part of the MidPlus consortium for high-performance computing (HPC). We host a high-throughput facility, called apocrita, that contains 2328 cores, and have a share of a high-performance facility of over 2500 cores based in Warwick for large parallel jobs. The MidPlus consortium has been funded by and EPSRC grant of £2M.
Members of the MRI are also members of EPSRC-funded consortia that provides access to the UK national supercomputing facilities for our largest calculations. One example is the Materials Chemistry Consortium.
The materials modelling work carried out on our HPC facilities makes use of a number of major programs for atomistic simulations, working with both ab initio and classical force field methods. These include
- DL_POLY (classic and version 4) for force-field molecular dynamics. We have held a number of grants for the development of DL_POLY for extremely large systems, working towards 1 billion atoms.
- CASTEP for ab initio simulations of periodic systems, using plane wave basis sets within density functional theory.
- NWCHEM and Gaussian quantum chemistry codes.