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Geochemist's Workbench Version 4.0.2 (Geochemical Modeling)

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Geochemist's Workbench Version 4.0.2 (Geochemical Modeling) SOFTWARE RELEASE NOTICE 2. Project Title: Radionuclide Transport KTI Project No. 20.06002.01.141 4. Originator/Requestor: Roberto Pabalan Date: 05/27/04 6. Validation Status Validated 0 Limited Validation 0 Not Validated Explain : 7. Persons Authorized Access II Name I Read Onlv/Read-Write I Addition/Chanfze/Delete R. Pabalan RO Add F.P. Bertetti RO Add E. Pearcy RO Add SOFTWARE SUMMARY FORM 01. Summary Date: 02. Summary prepared by Roberto Pabalan (210)-522-5304 03. Summary Action: NEW 04. Software Date: 05. Short Title: GWB 4.0.2 I 11 06. Software Title: Geochemist’s Workbench Version 4.0.2 I 07. Internal Software ID: 08. Software Type: 09. Processing Mode: 10. Application Area 0 Automated Data System Interactive a. General: ScientifidEngineering Auxiliary Analyses W Computer Program 0 Batch 0 Total System PA 0 Subsystem PA 0 Other 0 SubroutinelModule 0 Combination b. Specific: 11. Submitting Organization and Address: 12. Technical Contact(s) and Phone: CNWRA/SwRI Roberto Pabalan (210) 522-5304 6220 Culebra Road San Antonio, TX 78228 ~~ ~ 13. Software Application: Geochemical Modeling 14. Computer Platform 15. Computer Operating 16. Programming 17. Number of Source Pentium PC System: NT 4.0 Language@):N/A Program Statements: N/A 18. Computer Memory 19. Tape Drives: None 20. Disk Units: 20 Mb 21. Graphics: N/A Requirements: 32 Mb 22. Other Operational Requirements: None 23. Software Availability: 24. Documentation Availability: Available 0 Limited 0 In-House ONLY Available 0 Preliminary 0 In-House ONLY ll 25- 10KE DAT File 11KB DAT File 35943 DAT File 47KB DAT File 31KB DAT File thermo-phrqpitz. dat 40KB DAT File 146KB DAT File 2KE File U V 4Amethyst.in 1KB IN File 6/8/99 2:26 PM 3 CO 3-flood. in 1KB IN File 6/8/99 226 PM 4DiIute.in 2KB IN File 6/8/99 2:26 PM 3 Fe-tracein 1KB IN File 6/8/99 2:26 PM 3 Fortiesh 1KB IN File 6/8/99 2:26 PM Fountain.in 1KB IN File 6/8/99 2:26 PM Fresh.in 1KB IN File 6/8/99 2:26 PM HCl-iniect. in 1KB IN File 6/8/99 226 PM 4H veravik. in 1KB IN File 6/8/99 226 PM 9 Injectimin 1KB IN File 6/8/99 2:26 PM 4 KnQ uar tz. in 1KB IN File 6/8/99 2:26 PM KnS ilica. in 1KB IN File 6/8/99 226 PM lastlab. txt. doc 19KB Microsoft Word Doc... 611 9/99 2: 16 AM 4 Lyons.in 1KB IN File 6/8/99 2:26 PM 4 Lyons100. in 1KB IN File 6/1 8/99 12: 30 AM 4 Metab-in 1KB IN File 6/8/99 226 PM 4 Miller.in 1KB IN File 618199 2:26 PM 4 Morro.in 1KB IN File 618199 2:26 PM 4 NaOH-flood in 1KB IN Fib 618199 2:26 PM 3 NS-seawater.in 1KB IN File 6/8/99 226 PM 4Ostwald.in 1KB IN File 6/8/99 2:26 PM 3 Pecos-scatter. txt 2KB Text Document 6/8/99 2:26 PM a::: 4 React-output. txt 29KB Text Document 6/1 8/99 9:47 PM 3 React-plot.dat 45KB DAT File 6/1 8i99 9:47 PM 4 R eykjanes.in 1KB IN File 6/8/99 2:26 PM 4 Salinein 1KB IN File 6/8/99 2:26 PM 4 Si03-flmd.in 1KB IN File 6/8/99 226 PM 4 S ur f-acid. in 1KB IN File 618/99 2:26 PM 4 S urf-complex. in 1KB IN File 6/8/99 226 PM I CENTER FOR NUCLEAR WASTE REGULATORY ANALYSES QA VERIFICATION REPORT FOR +ACQUIRED SOFTWARE NOT TO BE MODIFIED C Software Title/Name: &&w&!/ldmcbb~d. ( /y Version: * 0.21 Demonstration workstation: fc Operating System: u; dwJ et- User: '<' PkbA INOTE: Acquired software may or may not meet all requirements and will be evaluated on a case-by-case basis. I Installation Testing [TOP-018, Section 5.61 Has installation testing been conducted for each intended computer platform and operating system? Yes: 0 NO:^ N/A:O Computer Platforms: P c Operating Systems:%;- 63 +*o*"L* V-B +SC& +s~~-cL;w~Fk-.Lyf+0- wb Location of Acceptance Test Results: - L, $/w(lt*% )lubb& Jb)s;u.L" Comm nts:. U*Nf&J)'j @4 2 h.3. /&4/&,kb )' /t/ll;k 27f'/,sj /U4I\#& 0 Software Output [TOP-018, Section 5.5.41 Is software designed so that individual runs are uniquely identified by date, time, name of software and version? / NO Yes:O No: JX N/A:O Date and Time Displayed: NameNersion Displayed: I Comments: I NOTE: Output identification content and format is typically taken as is. ~~ ~~ IMedium Documentation [TOP-018, Section 5.5.61 The physical labeling of software medium (tapes, disks, etc.) contains: Program Name, Module/Name/Title, Module Revision, File type (ASCII, OBJ, EXE), Recording Date, and Operating System(s)? Yes: 0' No:O N/A:O Comments: kSC (04/01) Page 1 of 3 CENTER FOR NUCLEAR WASTE REGULATORY ANALYSES QA VERIFICATION REPORT FOR +ACQUIRED SOFTWARE NOT TO BE MODIFIED C User Documentation [TOP-018, Section 5.5.71 Is there a Users' Manual for the software and is it up-to-date? Yes: Et' No: 0 N/A:O User's Manual Version and Date: $Q $/1A/ 2pp / Comments : -+- Are there basic instructions for the installation and use of the software? Yes: CJ NO: o N/A:O Location of Instructions: 5 &&&% Comments: Configuration Control [TOP-018, Section 5.7,5.9.3] Is the Software Summary Form (Form TOP-4-1) completed and signed? Yes: ca/ No:O N/A:O Date of Approval: 6kh@d Is the list of files attached to the Software Summary Form complete and accurate? Yes: 0 No:O N/A: 0 Comments: Is the source code available or, is the executable code availgble in the case of (acquired/cpmercial codes)? Yes: W No:O N/A: 0 Location of Source Code: Q/L hu Comments : Have all the scriptlmake files and executable files been submitted to the Software Custodian? __c_c Only the executable files are being submitted. Yes:* No:O N/A: 0 Location of executable files: Qk-A*s Comments: Software Release [TOP-018, Section 5.91 (04/01 ) Page2of 3 CENTER FOR NUCLEAR WASTE REGULATORY ANALYSES QA VERIFICATION REPORT FOR +ACQUIRED SOFTWARE NOT TO BE MODZFZED 4- Upon acceptance of the software as verified above, has a Software Release Notice (SRN), Form TOP-6 been issued and does the version number of the software match the documentation? Yes: d N~:O N/A: o SRN Number: ? 1f Comments: Software Validation [TOP-018, Section 5.101 Has a Software Validation Test Plan (SVTP) been prepared for the range of application of the software? Yes:La‘ No: 0 N/A:O Version and Date of SVTP:’; ‘/3/!& Date Reviewed and Approved via QAP-002: ‘a4 3 Comments: Has a Software Validation Test Report (SVTR) been prepared that documents the results of the validation cases, interpretation of the results, and determination if the software has been validated? Yes:GV NO: o N/A: o Version and Date of SVTR: 0,VZ7b 3 Date Reviewed and Approved via QAP-002: q2%!93 Comments .: Additional Comments: 1 Software EvaluatorLJserDate (04/01) Page 3 of 3 V SOFTWARE VALIDATION TEST PLAN FOR GEOCHEMIST’S WORKBENCH, VERSION 4.0.2 Prepared for US. Nuclear Regulatory Commission Contract NRC-02-02-012 Prepared by Lauren Browning Center for Nuclear Waste Regulatory Analyses San Antonio, Texas Approved by: English C. Pearcy Date Manager, Geohydrology and Geochemistry CONTENTS Section Page 1 SCOPE OF THE VALIDATION ............................................ 1 2 REFERENCES ........................................................ 1 3 ENVIRONMENT ....................................................... 2 3.1 Software-Introduction ............................................ 2 3.2 Code Description ................................................ 3 3.2.1 Input .................................................... 3 3.2.2 Output ................................................... 5 3.3 Hardware Requirements and Installation .............................. 5 PREREQUISITES ...................................................... 6 ASSUMPTIONS AND CONSTRAINTS ..................................... 6 TESTCASES ......................................................... 6 6.1 Rxn ........................................................... 7 6.2 Act2 ........................................................... 7 6.3 Tact ........................................................... 8 6.4 React .......................................................... 8 7 TESTINPUTS ........................................................ 9 8 TEST PROCEDURES .................................................. 9 ii V TABLES Table Page 3-1 Basis Species in the Geochemists Workbench Version 4.0.2 Database . 4 iii 1 SCOPE OF THE VALIDATION This document establishes the Software Validation Test Plan for validating the installation and functionality of software tools in the code Geochemist’s Workbench (Bethke, 2002). Geochemist’s Workbench was developed by Craig Bethke at the University of Illinois at Urbana-Champaign, and acquired by the Center for Nuclear Waste Regulatory Analyses (CNWRA) to provide technical assistance to the U.S. Nuclear Regulatory Commission (NRC) in its high-level waste program. This Software Validation Test Plan applies to Geochemist’s Workbench Version 4.0.2, and is intended to validate the set of software tools used to evaluate chemical reactions, calculate phase stability and aqueous speciation, establish equilibrium conditions, and trace kinetic reaction pathways. The following software tools are used to perform these geochemical evaluat i o ns : e Rxn e Act2 e Tact e React Each of these software programs includes a large number of user options, including options to format and constrain data, depict modeling results, or control numerical processing methods. These options increase the diversity of site-specific geochemical applications that can be evaluated by the code, but do not alter the general functionality of the individual software tools. This Software Validation Test Plan has been designed to provide evidence of correct and successful implementation of the underlying theory and algorithms as outlined in the Geochemist’s Workbench Version 4.0.2 User’s Manual and required by the TOP-01 8 (CNWRA, 2001).
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