Computer Programs

USCD1157 WATEQ4F.

USCD1157 WATEQ4F.

WATEQ4F, Aqueous Speciation Calculation of Natural Waters

NAME OR DESIGNATION OF PROGRAM, COMPUTER, DESCRIPTION OF PROGRAM OR FUNCTION, METHOD OF SOLUTION, RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM, TYPICAL RUNNING TIME, UNUSUAL FEATURES OF THE PROGRAM, RELATED AND AUXILIARY PROGRAMS, STATUS, REFERENCES, MACHINE REQUIREMENTS, LANGUAGE, OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED, OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS, NAME AND ESTABLISHMENT OF AUTHORS, MATERIAL, CATEGORIES

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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. Rules for end-users 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.