DL_MONTE: a general purpose program for parallel Monte Carlo simulation

Abstract

Monte Carlo (MC) represents a powerful simulation tool that can be usefully applied to calculating thermodynamic data. However, such codes are normally bespoke for a particular problem and not widely applicable. In this paper, we report a new flexible and versatile MC code called DL_MONTE, which builds on the highly successful DL_POLY molecular dynamics code to allow the treatment of polymers, minerals, semiconductors and metals in a range of applications on both workstations and highly parallel supercomputers. In addition, to describe its features, we used a recent work to model the phase diagrams of mixed metal oxide nanoparticles using MgO/MnO as an illustration, adsorption of water at the MgO surface and, finally, the adsorption isotherms of CO₂ in different microporous zeolites. The results demonstrate the flexibility of the methodology and how semi-grand and grand canonical MC can be readily applied.

Keywords::

• Monte Carlo
• parallel architecture
• nanoparticles
• zeolites

Acknowledgements

The authors acknowledge useful discussions with Professor Mike Gillan (UCL) and Professor Neil Allan (Bristol). Part of this work, funded by NERC, made use of the facilities of HECToR, the UK's national high-performance computing service, which is provided by UoE HPCx Ltd at the University of Edinburgh, Cray Inc. and NAG Ltd, and funded by the Office of Science and Technology through EPSRC's High End Computing Programme. The SCARF computing resources were provided by STFC's e-Science facility. DL_MONTE was developed under the auspices CCP5.

Notes

^1. Email: [email protected]

^2. Email: [email protected]