Key beneficients of the project include the CCP-NC, CCP9 and UKCP communities, where the new tools will aid in reconciling experimental observations with atomic-scale behaviour, helping to guide and interpret future experiments. Our new code has been merged into the CASTEP development repository and will be included in the forthcoming 2022 release of the code, after which it will be widely available to ARCHER users. This leads to perfect weak scaling, validated on a 16 image with up to 16 farms respectively. The farms are loosely coupled, since they only need to exchange information at the end of each electronic minisation. We used a farm-based MPI parallelization approach where each image along the chain of states representing the reaction path runs on its own set of cores. The new NEB implementation has also been parallelised so that it can be used efficiently on massively parallel computing centres, such as ARCHER2. In this eCSE project we have implemented two key new features in the CASTEP code to address these issues: (i) support for the extremely widely used (>12k citations) nudged elastic band (NEB) transition state search tool, augmented by a state-of-the-art robust optimizer (ii) an interface to the i-PI universal force engine which allows CASTEP to be connected efficiently to a wide range of external codes with enhanced sampling capabilities. While support for obtaining the ground-state electronic and atomic configurations is now very good,computing transition states, reaction rates, and exploring free energy barriers with enhanced sampling were all still poorly supported in the CASTEP code before this eCSE was completed, despite their importance for a wide range of chemistry and materials science applications. The CASTEP DFT code is a UK flagship code, specialised for solid materials, and is heavily used on ARCHER (300-400 active users). The same schematic applies to the decomposition of the loosely coupled ensemble problem within a single MPI application.ĭensity functional theory (DFT) is a quantum mechanical simulation method that has become one of the most widely used research tools, with approximately 30,000 papers using it published each year. Each image runs within an MPI CASTEP run, linked by the i-PI socket protocol.
Overview Figure: Schematic of client/server configuration. Technical staff: Dr Simone Sturniolo (Science and Technology Facilities Council) Paul Hodgkinson (University of Durham), Dr Peter Byrne (University of York), Dr Phil Hasnip (University of York), Prof Matt Probert (University of York)
PI: Dr James R Kermode (University of Warwick)Ĭo-Is: Prof.
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