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Optimisation of a Molecular Dynamics Simulation of Chromosome Condensation
Conference proceeding

Optimisation of a Molecular Dynamics Simulation of Chromosome Condensation

Timothy R. Law, Jonny Hancox, Tammy M. K. Cheng, Raphael A. G. Chaleil, Steven A. Wright, Paul A. Bates and Stephen A. Jarvis
Proceedings (Symposium on Computer Architecture and High Performance Computing), pp.126-133
International Symposium on Computer Architecture and High Performance Computing
01/01/2016

Abstract

Computer Science Computer Science, Hardware & Architecture Computer Science, Theory & Methods Engineering Engineering, Electrical & Electronic Science & Technology Technology
We present optimisations applied to a bespoke biophysical molecular dynamics simulation designed to investigate chromosome condensation. Our primary focus is on domainspecific algorithmic improvements to determining short-range interaction forces between particles, as certain qualities of the simulation render traditional methods less effective. We implement tuned versions of the code for both traditional CPU architectures and the modern many-core architecture found in the Intel Xeon Phi coprocessor and compare their effectiveness. We achieve speed-ups starting at a factor of 10 over the original code, facilitating more detailed and larger-scale experiments.

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