CDASH: a cloud-enabled program for structure solution from powder diffraction data

Spillman, M. J., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Williams, A. C. ORCID: https://orcid.org/0000-0003-3654-7916 and Cole, J. C. (2015) CDASH: a cloud-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography, 48 (6). pp. 2033-2039. ISSN 0021-8898 doi: 10.1107/S160057671502049X

Abstract/Summary

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 (Z0 = 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.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/48145
Identification Number/DOI	10.1107/S160057671502049X
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) > Xray (CAF) Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy > Pharmaceutics Research Group
Uncontrolled Keywords	crystal structure determination from powder diffraction data, SDPD, DASH, PXRD, powder diffraction, X-ray diffraction, cloud computing, StarCluster, Amazon EC2, verapamil, ornidazole
Publisher	Wiley-Blackwell Publishing, Inc
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