Developing next-generation DL_POLY for the benefit of the modelling community

Lead Research Organisation: Queen Mary University of London
Department Name: Physics


Molecular dynamics (MD) simulations have become an important modelling tool to understand, predict and optimise the properties of condensed matter phases. There is a growing demand in simulating very large system sizes where important effects operate, including in the areas of energy, environment and advanced materials. Whereas high-performance computing facilities can currently handle very large systems, these simulations produce the amounts of data which can not be stored or analysed. This severely limits the ability of users to run and analyse MD simulations of very large systems. Here, we propose to solve problem by changing the paradigm of how MD simulations are run. Instead of the traditional way of writing the trajectory file and analysing it after the simulation has ended, we will calculate some important physical properties of the system on fly during an MD simulation. We will implement the calculation of these properties in the UK flagship MD code, DL_POLY. This will be accompanied by enhancing and optimising the software engineering, porting and supplying various tools for efficient running of DL_POLY. We will distribute the newly developed code to 5,100 registered users including in academia and industry, develop documentation and conduct training events. As a result of this development, our newly developed MD code will gain a competitive edge over its competitors and will enable its users to access new larger length and energy scales.


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