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Spillman, Mark J.; Shankland, Kenneth; Williams, Adrian C.; Cole, Jason C. (2015)
Publisher: Wiley-Blackwell Publishing, Inc
Languages: English
Types: Article
Subjects:
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\ud 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\ud amenable to coarse-grained parallelism strategies.
  • The results below are discovered through our pilot algorithms. Let us know how we are doing!

    • Amazon.com Inc. (2010). Amazon elastic compute cloud (Amazon EC2), http://aws.amazon.com/ec2/.
    • Amazon.com Inc. (2015). Amazon Web Services EC2 instance types, http://aws.amazon.com/ec2/instance-types/.
    • Cianfrocco, M. A. & Leschziner, A. E. (2015). eLife 4.
    • David, W. I. F., Shankland, K. & Shankland, N. (1998). Chemical Communications 931-932.
    • (2006). Journal of Applied Crystallography 39, 910-915.
    • de Oliveira, D., Ocana, K., Ogasawara, E., Dias, J., Baiao, F. & Mattoso, M. (2011). Cloud Computing (CLOUD), 2011 IEEE International Conference on, pp. 708-715.
    • Favre-Nicolin, V. & Cerny, R. (2002). Journal of Applied Crystallography 35, 734-743.
    • Florence, A. J., Shankland, N., Shankland, K., David, W. I. F., Pidcock, E., Xu, X., Johnston, A., Kennedy, A. R., Cox, P. J., Evans, J. S. O., Steele, G., Cosgrove, S. D. & Frampton, C. S. (2005).
    • Journal of Applied Crystallography 38, 249-259.
    • Griffin, T. A. N., Shankland, K., van de Streek, J. V. & Cole, J. (2009a). Journal of Applied Crystallography 42, 356-359.
  • No related research data.
  • Discovered through pilot similarity algorithms. Send us your feedback.

  • BioEntity Site Name
    GitHub

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