Basic HTML version of Foils prepared April 5 97

Foil 6 General HPC Tools Underlying NWChem

From Overview of NPAC Research in Computational Chemistry Visit by CEWES Team -- Mar 25 1997. by David Bernholdt *
Global Array Toolkit
  • Portable parallel programming model, similar to HPF
ChemIO parallel I/O library
  • Disk Resident Arrays (extension of Global Arrays to disk)
  • Exclusive Access Files (node-private files)
  • Shared Files (under development)
PeIGS parallel eigensolver
  • Fastest eigensolver currently available, sequential or parallel
  • Guarantees strong orthogonality across processors for degenerate systems (other parallel eigensolvers don't)

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