EQ3/6 software test and verification report 9/94

This document is the Software Test and Verification Report (STVR) for the EQ3/6 suite of codes as stipulated in the Individual Software Plan for Initial Qualification of EQ3/6 (ISP-NF-07, Revision 1, 11/25/92). The software codes, EQPT, EQ3NR, EQ6, and the software library EQLIB constitute the EQ3/6 software package. This software test and verification project for EQ3/6 was started under the requirements of the LLNL Yucca Mountain Project Software Quality Assurance Plan (SQAP), Revision 0, December 14, 1989, but QP 3.2, Revision 2, June 21, 1994 is now the operative controlling procedure. This is a ''V and V'' report in the language of QP 3.2, Revision 2. Because the author of this report does not have a background in geochemistry, other technical sources were consulted in order to acquire some familiarity with geochemisty, the terminology minology involved, and to review comparable computational methods especially, geochemical aqueous speciation-solubility calculations. The software for the EQ3/6 package consists of approximately 47,000 lines of FORTRAN77 source code and nine on platforms ranging from workstations to supercomputers. The physical control of EQ3/6 software package and documentation is on a SUN SPARC station. Walkthroughs of each principal software packages, EQPT, EQ3NR, and EQ6 were conducted in order to understand the computational procedures involved, to determine any commonality in procedures, and then to establish a plan for the test and verification of EQ3/6. It became evident that all three phases depended upon solving an n x n matrix by the Newton-Raphson Method. Thus, a great deal of emphasis on the test and verification of this procedure was carried out on the first code in the software package EQPT