Sustainable domain-specific software generation tools for extremely parallel particle-based simulations
Lead Research Organisation:
University of Southampton
Department Name: Sch of Chemistry
Abstract
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Organisations
People |
ORCID iD |
| Chris-Kriton Skylaris (Principal Investigator) |
Publications
Dzielendziak A
(2015)
Spectroscopic chemical insights leading to the design of versatile sustainable composites for enhanced marine application
in RSC Advances
Russell F
(2015)
Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code
in Computer Physics Communications
Wilkinson K
(2013)
Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations.
in Journal of computational chemistry
Wilkinson KA
(2014)
Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils.
in Journal of chemical theory and computation
Wozniak B
(2016)
GiMMiK-Generating bespoke matrix multiplication kernels for accelerators: Application to high-order Computational Fluid Dynamics
in Computer Physics Communications
| Description | New approaches to optimise operations and code for linear-scaling electronic structure calculations. |
| Exploitation Route | Development of efficient electronic structure codes for large scale density functional theory calculations |
| Sectors | Chemicals,Digital/Communication/Information Technologies (including Software),Pharmaceuticals and Medical Biotechnology |
| Description | One of the outcomes of this work was the development of a significantly more efficient parallelisation scheme for the ONETEP code, going from MPI-only to hybrid MPI+OpenMP which increases the scale of the calculations and reduces the all-important time to solution. This strengthened the dominance of the code as the preferred tool for large-scale electronic structure simulations both in industry (commercial sales up to $6-million todate) and in academia. |
| First Year Of Impact | 2014 |
| Sector | Agriculture, Food and Drink,Chemicals,Digital/Communication/Information Technologies (including Software),Energy,Environment,Pharmaceuticals and Medical Biotechnology,Other |
| Impact Types | Economic |