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USCD1157 WATEQ4F.

WATEQ4F, Aqueous Speciation Calculation of Natural Waters

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1. NAME OR DESIGNATION OF PROGRAM:  WATEQ4F.
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2. COMPUTERS
To submit a request, click below on the link of the version you wish to order. Only liaison officers are authorised to submit online requests. Rules for requesters are available here.
Program name Package id Status Status date
WATEQ4F USCD1157/01 Tested 12-MAR-1990

Machines used:

Package ID Orig. computer Test computer
USCD1157/01 IBM PC IBM PC
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3. DESCRIPTION OF PROGRAM OR FUNCTION

WATEQ4F is a geochemical model to compute major and trace element speciation and mineral saturation for natural water.
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4. METHOD OF SOLUTION:
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5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM:
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6. TYPICAL RUNNING TIME

The test cases were solved on an PC/AT in an  average time of less than 20 seconds each, including output of the results to a disk file. This should represent an upper limit of execution time, since particularly the first test case contains a fairly comprehensive array of constituents and output options.
USCD1157/01
NEA-DB ran the three test cases included in this package on an IBM PC/AT with 80287 coprocessor in 90 seconds.
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7. UNUSUAL FEATURES OF THE PROGRAM:
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8. RELATED AND AUXILIARY PROGRAMS

The original computer program, WATEQ (Truesdell and Jones, 1974) was written in PL/I and designed for aqueous speciation calculations of natural waters. It has been translated to FORTRAN IV (WATEQF, Plummer et al., 1976); trace elements have been added (WATEQ2, Ball et al., 1981); and additional recommendations for the data base have been made, primarily on the aqueous aluminium species and forms of gibbsite (Nordstrom et al., 1984).
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9. STATUS
Package ID Status date Status
USCD1157/01 12-MAR-1990 Tested at NEADB
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10. REFERENCES:
USCD1157/01, included references:
- J.W. Ball, D.K. Nordstrom and D. W. Zachmann:
  WATEQ4F--: A Personal Computer Fortran Translation of the
  Geochemical Model WATEQ2 with Revised Data Base
  US Geological Survey Open-File Report 87-50 (1987)
- J.W. Ball :
  Errata and Revision Sheet for Open-File 87-50 WATEQ4F
  (March 7, 1988)
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11. MACHINE REQUIREMENTS

The minium configuration is an IBM PC/AT or full compatible with 8087 or 80287 numeric coprocessor and at least  512K bytes of RAM and a 5M byte or larger hard disk.
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12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
USCD1157/01 FORTRAN-77
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13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED

An IBM Personal Computer Professional FORTRAN compiler, Version 1.00 or later is required. Linking is done with the IBM Personal Computer Linker supplied with Professional FORTRAN. It was found that a substitute Microsoft linker produced an incorrect object module.
USCD1157/01
At NEA-DB the Microsoft FORTRAN Optimizing Compiler version 4.01 was used under MSDOS 3.20.
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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS

The size of the output file is quite variable, depending upon the complexity of the input and the print options selected, but will occupy approximately 25 - 50K of disk storage per data set.
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15. NAME AND ESTABLISHMENT OF AUTHORS

     James W. BALL, D. Kirk NORDSTROM
     U.S. Geological Survey

     Dieter ZACHMANN
     Technische Universitaet Braunschweig
     Federal Republic of Germany
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16. MATERIAL AVAILABLE
USCD1157/01
File name File description Records
USCD1157_01.001 Information file. 151
USCD1157_01.002 Batch file, compiling & linking Microsoft v. 1
USCD1157_01.003 Batch file, execute Professional Fort. vers. 7
USCD1157_01.004 Batch file, execute Microsoft Fortran vers. 6
USCD1157_01.005 Fortran source code, routine APCALC. 344
USCD1157_01.006 Fortran source code, routine ERRCLC. 115
USCD1157_01.007 Fortran source code, routine INPUT. 123
USCD1157_01.008 Fortran source code, routine INTABL. 155
USCD1157_01.009 Fortran source code, routine MAJEL. 573
USCD1157_01.010 Fortran source code, routine OUTPCH. 149
USCD1157_01.011 Fortran source code, routine PHASES. 68
USCD1157_01.012 Fortran source code, routine PREP. 214
USCD1157_01.013 Fortran source code, routine RATIO. 74
USCD1157_01.014 Fortran source code, routine SET. 131
USCD1157_01.015 Fortran source code, routine SOLUTS. 330
USCD1157_01.016 Fortran source code, routine SUMS. 474
USCD1157_01.017 Fortran source code, routine TREL. 429
USCD1157_01.018 Fortran source code, main program WATEQ4F. 112
USCD1157_01.019 Executable file, Professional Fort. version. 1781
USCD1157_01.020 Executable file, Microsoft Fortran version. 1725
USCD1157_01.021 Data base table no. 1. 299
USCD1157_01.022 Data base table no. 2. 545
USCD1157_01.023 Data base table no. 3. 19
USCD1157_01.024 Data base table no. 4. 19
USCD1157_01.025 Input data, test case 1. 21
USCD1157_01.026 Output file, test case 1. 639
USCD1157_01.027 Input data, test case 2. 20
USCD1157_01.028 Output file, test case 2. 663
USCD1157_01.029 Input data, test case 3. 17
USCD1157_01.030 Output file, test case 3. 144
USCD1157_01.031 BASIC source, interact. input program. 614
USCD1157_01.032 DOS file names 31
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17. CATEGORIES
  • R. Environmental and Earth Sciences

Keywords: aqueous solutions, chemical reactions, geochemistry, geologic strata, ground water, radioactive waste storage.