TYC researchers awarded 270 million hours of computer time

Two projects run by TYC researchers have been awarded huge amounts of computer time of some of the world’s fastest supercomputers.

Dario Alfè, Angelos Michaelides and Mike Gillan, all at UCL, together with Anatole von Lilienfeld of the University of Basel, Alexander Tkatchenko of the Fritz Haber Institut Berlin and Ken Jordan of the University of Pittsburgh have been awarded 125 million core hours of computer time for their project "Non-covalent bonding in complex molecular systems with quantum Monte Carlo".  The project aims to deliver highly accurate benchmark data, based on quantum Monte Carlo simulation, in water, gas hydrates and supramolecular systems.

In addition, James Kermode and Alessandro De Vita at King’s College London, together with Anatole von Lilienfeld of the University of Basel, have been awarded a further 125 million core hours of computer time for their project "SiO2 fracture: Chemomechanics with a Machine Learning Hybrid QM/MM Scheme"1. This project aims to deliver the first series of efficient QM-accurate 3D simulations of catastrophic and stress-corrosion-induced fracture in crystalline and amorphous silica, and will also demonstrate the power of a new general, predictive software tool to help other research projects achieve quantum mechanical accuracy when needed.

The awards were made under the INCITE program run by the US Department of Energy's Office of Science and the computer time will be on the Mira10-petaflop Blue Gene/Q machine at the Argonne Leadership Computing Facility – a machine that was fifth in the list of fastest supercomputers in the world – and Titan, second on the same list, at Oak Ridge National Laboratory.

These projects are two of only seven of the 59 INCITE projects to be awarded to researchers working outside the US.

The same KCL group has also just been awarded a European PRACE Tier-0 project allocation of 20 million hours (split between two Blue Gene/Q machines, JUQUEEN at the Forschungzentrum Juelich, ranked eighth in the world of fastest supercomputers and FERMI at the CINECA supercomputer centre, ranked fifteenth).  This award will enable the group to expand their modelling approach to metals, focusing on the mechanical properties of nickel-based superalloys, a class of materials that exhibit excellent strength and creep-resistance at high temperatures making them suitable for the construction of efficient turbines for energy generation and aerospace applications [2].

 

[1] J. R. Kermode, O. A. von Lilienfeld and A. De Vita, SiO2 Fracture: Chemomechanics with a Machine Learning Hybrid QM/MM Scheme. INCITE 2014 application (awarded Nov 2013).

[2] J. R. Kermode, F. Bianchini, A. Comisso and A. De Vita, Multiscale Atomistic Simulation of the Mechanical Behaviour of Nickel-based Superalloys, 8th PRACE Project Access Call (awarded Feb 2014).

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