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The Shake-and-Bake procedure has extended the range of direct methods to include structures containing as many as 1000 unique non-H atoms in the asymmetric unit. However, such applications can require a prodigious amount of computer time. Fortunately, Shake-and-Bake is pleasantly parallel in that a simple master-worker model can be used to effectively distribute trial structures to available processors.

SnB v2.1 includes support for a variety of multiprocessor platforms, including

  • clusters of commodity processors running under
    • Linux or
    • Solaris,
    • either interactively or under PBS,
  • an SGI Origin2000 supercomputer running either interactively or under PBS,
  • and an IBM SP running under LoadLeveler.
SnB v2.1 is also grid enabled in that is runs under CONDOR1, utilizing available background cycles, and under GLOBUS2, enabling a user to submit jobs to machines on a "computational grid". The use of JAVA, FORTRAN, and MPI allows for easy movement between different multiprocessors platforms.

  1. M. Lizkow, M. Livny & M.W. Mutka, Proc 8th ICDCS, 104-111, 1998.
  2. I. Foster & C. Kesselman, Int'l, J. Super. Apps., 11(2): 115-128, 1997