Crystallographic computing benchmarks

• A Crystallographic Benchmark Supported by the San Diego Supercomputer Center: http://www.sdsc.edu/Xtal/Bm/bm.html
• Patrick McArdle Benchmarks (PCs, Alphas and SGIs) based on a structure run within Shelx (Acentric Structure RD11): http://www.nuigalway.ie/cryst/speed.htm | [CCP14 UK Mirror]
  • Patrick McArdle has kindly allowed the rd11 dataset and Shelx control file to be distributed from the IUCr CompComm site for people to benchmark their own systems. Interesting results not presently part of the above benchmark file can be E-mailed to Professor McArdle at p.mcardle@nuigalway.ie.
  • RD11 benchmark dataset:
  • RD11: [DOS and UNIX ASCII formats in ZIP]
  • RD11: [UNIX ASCII format in tar.gz file]
    to extract, use gzip -d < rd11.tar.gz | tar xvof -
  • RD11: [UNIX ASCII format in tar.Z file]
    to extract, use gzip -d < rd11.tar.Z | tar xvof -
• CCP14: Recommended Crystallographic Client Computer and Operating System (small molecule single crystal and powder diffraction): http://www.ccp14.ac.uk/solution/xtalcomputer/