Publication Date:
2015-12-04
Description:
The simulated annealing approach to crystal structure determination from powder diffraction data, as implemented in the DASH program, is readily amenable to parallelization at the individual run level. Very large scale increases in speed of execution can be achieved by distributing individual DASH runs over a network of computers. The CDASH program delivers this by using scalable on-demand computing clusters built on the Amazon Elastic Compute Cloud service. By way of example, a 360 vCPU cluster returned the crystal structure of racemic ornidazole ( Z ′ = 3, 30 degrees of freedom) ca 40 times faster than a typical modern quad-core desktop CPU. Whilst used here specifically for DASH , this approach is of general applicability to other packages that are amenable to coarse-grained parallelism strategies.
Print ISSN:
0021-8898
Electronic ISSN:
1600-5767
Topics:
Geosciences
,
Physics
Published by
Wiley-Blackwell
on behalf of
International Union of Crystallography (IUCr).
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