Abstract
The use of density functional theory (DFT) simulations has proved to be a powerful tool in the Earth and Environmental Sciences. However, these calculations require a large computational power and are limited to ~1000 atoms in big supercomputers. An alternative to parallelize DFT codes in CPU supercomputers is the use of GPU cards. These contain a large number of threads that can accelerate codes which are properly programmed for parallel calculations. In this mini-review we have evaluated which factors are crucial to obtain an appropriate acceleration in the process of moving CPU codes to their GPU version: memory transfer, work flows and CPU/GPU ratio. Accelerations up to 20-40 times the pure CPU version of the DFT code have been achieved. This makes that the additional cost of GPUs cards is less than the price/performance obtained.
Highlights
In the last two decades, the use of atomistic/molecular simulations based on electronic structure calculations have become an extremely powerful tool to complement and reinforce results obtained in laboratory and in-field experiments
As commented in previous sections, the acceleration factor obtained in the CPU/Graphic Processors Units (GPUs) system will depend on many factors: the architecture and the interconnections of the nodes of a cluster, the internal architecture and ratio in the CPU/GPU system, the parallelization scheme of the code used for calculations, and the type of density functional theory (DFT) simulations that the code is performing in any case
In VASP and PEtot codes, the KohnSham equations are solved making use of a development of the oneelectron wave function in a basis of plane waves, and the effect of the core electrons on the valence electrons is normally described by ulstrasoft pseudopotentials or the projector augmented wave method
Summary
Laura Escorihuela and Benjamí Martorell1,2* 1Departament d’Enginyeria Química, Universitat Rovira i Virgili, Av. Països Catalans, 26, 43007, Tarragona, Catalonia, Spain 2Deregallera LTD, Dpt. Materials Science, De Clare Court, Pontigwindy Industrial State, Caerphilly, CF83 3HU, Wales, United Kingdom
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