Materials Chemistry Consortium

The Materials Chemistry Consortium exploits high end computing in a broad programme of work modelling and predicting the structures, properties and reactivities of materials. The consortium is a broadly based but coherent grouping comprising 36 university groups, with the emphasis on modelling at the atomic and molecular level but with growing links to models at larger length and time scales. Founded in 1994, the Consortium's scientific remit is highly dynamic with the development of new themes and the recruitment of new members as the field has evolved. Its current scientific programme is built around seven related themes: catalysis, energy storage and generation, surface and interfacial phenomena, nano- and defect structures, soft matter, biomaterials, environmental materials, The Consortium has an active programme of code development and optimisation interacting with both both dCSE/eCSE and EPSRC HPC software development initiatives. A key feature of the consortium is the range of techniques employed, embracing both force-field methods employing static and dynamical simulation methodologies and electronic structure methods with a strong emphasis in recent years on Density Functional Theory (DFT) techniques employing both periodic boundary condition and embedded cluster implementations.

Materials Chemistry Software

In keeping with the wide range of methods employed by consortium members, MCC users make use of a wide range of codes on ARCHER. The list below covers the most widely used, linking to pages on the ARCHER website with useful information about installation, usage, tools, and performance benchmark data. Contributions from consortium members are welcome - please contact Iain Bethune in the first instance.

Density Functional Theory / ab initio

• VASP: ARCHER software page - Licensing, Running, Compilation
• CP2K: ARCHER software page - Running, Automated Submission Script, Compilation, Performance, Hints and Tips
• CASTEP: ARCHER software page - Licensing, Running, Compilation, Hints and Tips
• Quantum Espresso: ARCHER software page - Running, Compilation
• CRYSTAL: ARCHER software page - Licensing, Running
• NWChem: ARCHER software page - Running, Compilation
• GPAW: No ARCHER-specific information (yet). GPAW website

Classical

• LAMMPS: ARCHER software page - Running, Compilation
• DL_POLY: ARCHER software page - Licensing, Running, Compilation

Other

• ChemShell (QM/MM): ARCHER software page - Licensing, Running

Software Development

Below are a list of eCSE projects (ongoing and completed) involving consortium members, or codes which are used by the consortium:

• eCSE01-001 PI: Michail Stamatakis Zacros Software Package Development: Pushing the Frontiers of Kinetic Monte Carlo Simulation in Catalysis (12 months)
• eCSE01-017 PI: Dr Matt Probert Hybrid OpenMP and MPI within the CASTEP code (12 months)
• eCSE01-018 PI: Scott M. Woodley Tuning FHI-Aims for complex simulations on CRAY HPC platforms (12 months)
• eCSE01-019 PI: lian Todorov DL_POLY_4: Multiple Time Stepping Development Support (6 months)
• eCSE02-9 PI: Matt Probert Optimising van der Waals simulations with the CASTEP code (7 months)
• eCSE03-11 PI: Dr Matthew B Watkins Local excitement in CP2K (12 months)
• eCSE04-7 PI: Jonathan Essex Implementation of Dual Resolution Simulation Methodology in LAMMPS (6 months)
• eCSE04-10 PI: Jonathan Yates Large scale CASTEP calculations to interpret solid-state NMR and Vibrational Spectroscopy experiments (12 months)
• eCSE04-16 PI: Prof Nicholas M Harrison Removing pseudo-linear dependence in Gaussian basis set calculations on crystalline systems with the CRYSTAL code (9 months)
• eCSE05-10 PI: Dr Oliver O Henrich Adding Multiscale Models of DNA to LAMMPS (12 months)
• eCSE06-6 PI: Mr Iain A Bethune CP2K - scalable Density Functional Theory (12 months)
• eCSE07-6 PI: Prof. Chris-Kriton Skylaris Implementation and optimisation of advanced solvent modelling functionality in CASTEP and ONETEP (12 months)
• eCSE08-9 PI: Lev Kantorovich CP2K - Electron Transport based on Non-Equilibrium-Green's-Functions Method (12 months)
• eCSE08-10 PI: Phil Hasnip Optimal parallelisation in CASTEP (6 months)
• eCSE08-14 PI: Dr Thomas W. Keal Task-Farming Parallelisation of Python-ChemShell for Nanomaterials (14 months)
• eCSE08-15 PI: Dr Jose Maria Escartin Esteban Implementation of Spin-Orbit Couplings in Linear-Scaling Density Functional Theory (12 months)
• eCSE08-20 PI: Mr Iain A Bethune Scalable and portable molecular integration with the MIST library (9 months)
• eCSE09-06 PI: Prof. Chris-Kriton Skylaris Extension of the OpenMP functionality within ONETEP for improved scaling and execution on the Intel Xeon Phi platform (8 months)
• eCSE10-08 PI: Dr Michail Stamatakis Zacros Software Package Development: Code Refactoring, Exact Spatial Parallelism and Algorithms for Emerging Hardware (12 months)
• eCSE11-3 PI: Nigel Wilding University of Bath Efficient studies of molecular adsorption with DL_MONTE (8 months)
• eCSE11-7 PI: James Kermode University of Warwick Preconditioned Geometry Optimisers for the CASTEP and ONETEP codes (6 months)
• eCSE11-17 PI: Phil Hasnip University of York Optimising CASTEP on Intel's Knight's Landing Platform (6 months)