Dear Dr Parkhurst: In may 2001, we've had an e-mail discussion on transport. I've been away from the university, but now I'm back and I've solved the problem. I've developed a script which converts short input files into long phreeqc input files which perform the transport calculations I'm interested in. There is a minor problem though. Phreeqc runs tend to crash and I've isolated the problem. The following very short input file reproduces the problems related to Phreeqc SOLUTION 679 -water 15.00 # 14.80 runs ok Ca 0.5 mol/kgw Cl 1.0 mol/kgw END I guess it is the combination of high water volume and relatively high concentrations. I've tested this code on versions 2.6, 2.7 and 2.8 of Phreeqc, of which I've compiled the distributed source code at linux SuSE 7.3 and 8.1 machines. Lowering the volume of water to 14.80 makes Phreeqc processing the file smoothly. Running Phreeqc on the code above produces the following output. chris@xxxxxx:~/modules/hit/calcs> phreeqc errorReproduction.phq Create a link databases.phq to phreeqc's database... Input file: errorReproduction.phq Output file: errorReproduction.phq.res Database file: /home/chris/wrk/docAndProgs/phreeqc/2.7/phreeqc2.7/database/phreeqc.phq Simulation 1. Initial solution 679. WARNING: Maximum iterations exceeded, 100 ERROR: The program has failed to converge to a numerical solution. The following equations were not satisfied: ERROR: Ca has not converged. Total: 7.500000e+00 Calculated: 9.541005e-02 Residual: 7.404590e+00 ERROR: Cl has not converged. Total: 1.500000e+01 Calculated: 9.030416e+00 Residual: 5.969584e+00 ERROR: Mu Ionic strength has not converged. Residual: 9.711428e+01 ERROR: A(H2O) Activity of water has not converged. Residual: -2.273609e-01 ERROR: Model failed to converge for initial solution. Stopping. I hope you will be able to look into this problem. I would like to hear whether you see any solution for this problem. Thanks in advance Chris van Uffelen Soil Quality Wageninge
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