Number-crunching software and the input problem: guidelines and a case study

  • Authors:
  • Stefan Gerber;Helmar Burkhart

  • Affiliations:
  • -;-

  • Venue:
  • Scientific Programming
  • Year:
  • 1994

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Abstract

Most of the number-crunching software running on supercomputerslack a concept for an error-free input processing. The programsoften terminate after several hours due to user input errors. Wepresent an analysis of this input problem. First, we separate theinput parsing system from the number-crunching code. Second, wedefine a general grammar suitable for an automatic generation of aparsing system using the LEX/YACC tools. This concept leads to aninput system that is easy to use and the generated input data forthe number-crunching software is as error free as possible. Wediscuss the implementation of such an input system for an ab initioquantum chemical package.