Parallelisation of algorithms for ab initio computation of material properties

G. -M. Rignanese; J. -M. Beuken; J. -P. Michenaud; X. Gonze

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arXiv · mtrl-th/9511003

Parallelisation of algorithms for ab initio computation of material properties

G. -M. Rignanese·J. -M. Beuken·J. -P. Michenaud·X. Gonze

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Abstract

Parallel algorithms for ab initio calculations of vibrations modes of solids are presented and implemented under PVM. Load balancing and communication problems are dealt with in order to increase parallelism efficiency. For accurate time measurements, synchronisation of processes must be achieved. The results obtained by working with 1,2,4 and 8 processors of a Convex MetaSeries computer are presented, showing a very good efficiency. Further parallelisation of the codes (involving a three-dimensional Fast Fourier Transform) with compiler directives on a Convex Exemplar, is discussed.

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G. -M. Rignanese, J. -M. Beuken, J. -P. Michenaud, X. Gonze. 1995-11-01. Parallelisation of algorithms for ab initio computation of material properties. https://arxiv.org/abs/mtrl-th/9511003

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