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iphreeqc/ex16.out
David L Parkhurst 384ebda905 Updated to latest examples. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5853 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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Input file: ../examples/ex16
Output file: ex16.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 16.--Inverse modeling of Sierra springs
SOLUTION_SPREAD
units mmol/L
Number pH Si Ca Mg Na K Alkalinity S(6) Cl
1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014
2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03
INVERSE_MODELING 1
solutions 1 2
uncertainty 0.025
range
phases
Halite
Gypsum
Kaolinite precip
Ca-montmorillonite precip
CO2(g)
Calcite
Chalcedony precip
Biotite dissolve
Plagioclase dissolve
balances
Ca 0.05 0.025
PHASES
Biotite
KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4
log_k 0.0 # No log_k, Inverse modeling only
Plagioclase
Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
log_k 0.0 # No log_k, inverse modeling only
END
-----
TITLE
-----
Example 16.--Inverse modeling of Sierra springs
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 3.280e-004 3.280e-004
Ca 7.800e-005 7.800e-005
Cl 1.400e-005 1.400e-005
K 2.800e-005 2.800e-005
Mg 2.900e-005 2.900e-005
Na 1.340e-004 1.340e-004
S(6) 1.000e-005 1.000e-005
Si 2.730e-004 2.730e-004
----------------------------Description of solution----------------------------
pH = 6.200
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 37
Density (g/cm3) = 0.99707
Activity of water = 1.000
Ionic strength = 4.851e-004
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 7.825e-004
Total CO2 (mol/kg) = 7.825e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.400e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
Iterations = 7
Total H = 1.110139e+002
Total O = 5.550924e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 6.464e-007 6.310e-007 -6.189 -6.200 -0.011
OH- 1.627e-008 1.587e-008 -7.789 -7.800 -0.011
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
C(4) 7.825e-004
CO2 4.540e-004 4.540e-004 -3.343 -3.343 0.000
HCO3- 3.281e-004 3.200e-004 -3.484 -3.495 -0.011
CaHCO3+ 2.940e-007 2.868e-007 -6.532 -6.542 -0.011
MgHCO3+ 1.003e-007 9.783e-008 -6.999 -7.010 -0.011
CO3-2 2.628e-008 2.379e-008 -7.580 -7.624 -0.043
NaHCO3 2.351e-008 2.352e-008 -7.629 -7.629 0.000
CaCO3 2.806e-009 2.807e-009 -8.552 -8.552 0.000
MgCO3 5.929e-010 5.930e-010 -9.227 -9.227 0.000
NaCO3- 5.935e-011 5.788e-011 -10.227 -10.237 -0.011
Ca 7.800e-005
Ca+2 7.758e-005 7.023e-005 -4.110 -4.153 -0.043
CaHCO3+ 2.940e-007 2.868e-007 -6.532 -6.542 -0.011
CaSO4 1.244e-007 1.245e-007 -6.905 -6.905 0.000
CaCO3 2.806e-009 2.807e-009 -8.552 -8.552 0.000
CaOH+ 1.894e-011 1.847e-011 -10.723 -10.733 -0.011
CaHSO4+ 4.717e-013 4.600e-013 -12.326 -12.337 -0.011
Cl 1.400e-005
Cl- 1.400e-005 1.365e-005 -4.854 -4.865 -0.011
H(0) 5.636e-024
H2 2.818e-024 2.818e-024 -23.550 -23.550 0.000
K 2.800e-005
K+ 2.800e-005 2.730e-005 -4.553 -4.564 -0.011
KSO4- 1.747e-009 1.704e-009 -8.758 -8.769 -0.011
KOH 1.500e-013 1.500e-013 -12.824 -12.824 0.000
Mg 2.900e-005
Mg+2 2.885e-005 2.612e-005 -4.540 -4.583 -0.043
MgHCO3+ 1.003e-007 9.783e-008 -6.999 -7.010 -0.011
MgSO4 5.438e-008 5.439e-008 -7.265 -7.264 0.000
MgCO3 5.929e-010 5.930e-010 -9.227 -9.227 0.000
MgOH+ 1.541e-010 1.503e-010 -9.812 -9.823 -0.011
Na 1.340e-004
Na+ 1.340e-004 1.307e-004 -3.873 -3.884 -0.011
NaHCO3 2.351e-008 2.352e-008 -7.629 -7.629 0.000
NaSO4- 5.964e-009 5.816e-009 -8.224 -8.235 -0.011
NaCO3- 5.935e-011 5.788e-011 -10.227 -10.237 -0.011
NaOH 1.368e-012 1.368e-012 -11.864 -11.864 0.000
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -45.280 -45.280 0.000
S(6) 1.000e-005
SO4-2 9.813e-006 8.882e-006 -5.008 -5.052 -0.043
CaSO4 1.244e-007 1.245e-007 -6.905 -6.905 0.000
MgSO4 5.438e-008 5.439e-008 -7.265 -7.264 0.000
NaSO4- 5.964e-009 5.816e-009 -8.224 -8.235 -0.011
KSO4- 1.747e-009 1.704e-009 -8.758 -8.769 -0.011
HSO4- 5.587e-010 5.448e-010 -9.253 -9.264 -0.011
CaHSO4+ 4.717e-013 4.600e-013 -12.326 -12.337 -0.011
Si 2.730e-004
H4SiO4 2.729e-004 2.730e-004 -3.564 -3.564 0.000
H3SiO4- 6.541e-008 6.379e-008 -7.184 -7.195 -0.011
H2SiO4-2 7.604e-015 6.877e-015 -14.119 -14.163 -0.044
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -4.84 -9.20 -4.36 CaSO4
Aragonite -3.44 -11.78 -8.34 CaCO3
Calcite -3.30 -11.78 -8.48 CaCO3
Chalcedony -0.01 -3.56 -3.55 SiO2
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.87 -3.34 -1.47 CO2
Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
H2(g) -20.40 -23.55 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -10.33 -8.75 1.58 NaCl
O2(g) -42.39 -45.28 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2
Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.85 -3.56 -2.71 SiO2
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
Initial solution 2.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 8.951e-004 8.951e-004
Ca 2.600e-004 2.600e-004
Cl 3.000e-005 3.000e-005
K 4.000e-005 4.000e-005
Mg 7.101e-005 7.101e-005
Na 2.590e-004 2.590e-004
S(6) 2.500e-005 2.500e-005
Si 4.100e-004 4.100e-004
----------------------------Description of solution----------------------------
pH = 6.800
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 95
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.313e-003
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 1.199e-003
Total CO2 (mol/kg) = 1.199e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.400e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
Iterations = 6
Total H = 1.110150e+002
Total O = 5.551125e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.647e-007 1.585e-007 -6.783 -6.800 -0.017
OH- 6.579e-008 6.316e-008 -7.182 -7.200 -0.018
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
C(4) 1.199e-003
HCO3- 8.907e-004 8.559e-004 -3.050 -3.068 -0.017
CO2 3.049e-004 3.050e-004 -3.516 -3.516 0.000
CaHCO3+ 2.485e-006 2.387e-006 -5.605 -5.622 -0.017
MgHCO3+ 6.235e-007 5.987e-007 -6.205 -6.223 -0.018
CO3-2 2.971e-007 2.533e-007 -6.527 -6.596 -0.069
NaHCO3 1.196e-007 1.197e-007 -6.922 -6.922 0.000
CaCO3 9.299e-008 9.302e-008 -7.032 -7.031 0.000
MgCO3 1.444e-008 1.445e-008 -7.840 -7.840 0.000
NaCO3- 1.221e-009 1.173e-009 -8.913 -8.931 -0.018
Ca 2.600e-004
Ca+2 2.566e-004 2.186e-004 -3.591 -3.660 -0.069
CaHCO3+ 2.485e-006 2.387e-006 -5.605 -5.622 -0.017
CaSO4 8.841e-007 8.843e-007 -6.054 -6.053 0.000
CaCO3 9.299e-008 9.302e-008 -7.032 -7.031 0.000
CaOH+ 2.384e-010 2.289e-010 -9.623 -9.640 -0.018
CaHSO4+ 8.551e-013 8.211e-013 -12.068 -12.086 -0.018
Cl 3.000e-005
Cl- 3.000e-005 2.880e-005 -4.523 -4.541 -0.018
H(0) 3.555e-025
H2 1.778e-025 1.778e-025 -24.750 -24.750 0.000
K 4.000e-005
K+ 4.000e-005 3.840e-005 -4.398 -4.416 -0.018
KSO4- 5.696e-009 5.470e-009 -8.244 -8.262 -0.018
KOH 8.398e-013 8.401e-013 -12.076 -12.076 0.000
Mg 7.101e-005
Mg+2 7.008e-005 5.978e-005 -4.154 -4.223 -0.069
MgHCO3+ 6.235e-007 5.987e-007 -6.205 -6.223 -0.018
MgSO4 2.840e-007 2.841e-007 -6.547 -6.547 0.000
MgCO3 1.444e-008 1.445e-008 -7.840 -7.840 0.000
MgOH+ 1.426e-009 1.370e-009 -8.846 -8.863 -0.018
Na 2.590e-004
Na+ 2.589e-004 2.486e-004 -3.587 -3.604 -0.018
NaHCO3 1.196e-007 1.197e-007 -6.922 -6.922 0.000
NaSO4- 2.631e-008 2.526e-008 -7.580 -7.598 -0.018
NaCO3- 1.221e-009 1.173e-009 -8.913 -8.931 -0.018
NaOH 1.036e-011 1.036e-011 -10.985 -10.984 0.000
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -42.880 -42.880 0.000
S(6) 2.500e-005
SO4-2 2.380e-005 2.027e-005 -4.623 -4.693 -0.070
CaSO4 8.841e-007 8.843e-007 -6.054 -6.053 0.000
MgSO4 2.840e-007 2.841e-007 -6.547 -6.547 0.000
NaSO4- 2.631e-008 2.526e-008 -7.580 -7.598 -0.018
KSO4- 5.696e-009 5.470e-009 -8.244 -8.262 -0.018
HSO4- 3.253e-010 3.124e-010 -9.488 -9.505 -0.018
CaHSO4+ 8.551e-013 8.211e-013 -12.068 -12.086 -0.018
Si 4.100e-004
H4SiO4 4.096e-004 4.098e-004 -3.388 -3.387 0.000
H3SiO4- 3.970e-007 3.812e-007 -6.401 -6.419 -0.018
H2SiO4-2 1.924e-013 1.636e-013 -12.716 -12.786 -0.070
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.99 -8.35 -4.36 CaSO4
Aragonite -1.92 -10.26 -8.34 CaCO3
Calcite -1.78 -10.26 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
CO2(g) -2.05 -3.52 -1.47 CO2
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
H2(g) -21.60 -24.75 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -9.73 -8.14 1.58 NaCl
O2(g) -39.99 -42.88 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2
Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.68 -3.39 -2.71 SiO2
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1:
Input Delta Input+Delta
pH 6.200e+000 + 1.246e-002 = 6.212e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 3.280e-004 + 5.500e-006 = 3.335e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 7.825e-004 + 0.000e+000 = 7.825e-004
Ca 7.800e-005 + -3.900e-006 = 7.410e-005
Cl 1.400e-005 + 0.000e+000 = 1.400e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.800e-005 + -7.000e-007 = 2.730e-005
Mg 2.900e-005 + 0.000e+000 = 2.900e-005
Na 1.340e-004 + 0.000e+000 = 1.340e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.000e-005 + 0.000e+000 = 1.000e-005
Si 2.730e-004 + 0.000e+000 = 2.730e-004
Solution 2:
Input Delta Input+Delta
pH 6.800e+000 + -3.407e-003 = 6.797e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 8.951e-004 + -1.796e-006 = 8.933e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 1.199e-003 + 0.000e+000 = 1.199e-003
Ca 2.600e-004 + 6.501e-006 = 2.665e-004
Cl 3.000e-005 + 0.000e+000 = 3.000e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 4.000e-005 + 1.000e-006 = 4.100e-005
Mg 7.101e-005 + -8.979e-007 = 7.011e-005
Na 2.590e-004 + 0.000e+000 = 2.590e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 2.500e-005 + 0.000e+000 = 2.500e-005
Si 4.100e-004 + 0.000e+000 = 4.100e-004
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 1.000e+000 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Halite 1.600e-005 1.490e-005 1.710e-005 NaCl
Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O
Kaolinite -3.392e-005 -5.587e-005 -1.224e-005 Al2Si2O5(OH)4
Ca-Montmorillon -8.090e-005 -1.100e-004 -5.154e-005 Ca0.165Al2.33Si3.67O10(OH)2
CO2(g) 2.928e-004 2.363e-004 3.563e-004 CO2
Calcite 1.240e-004 1.007e-004 1.309e-004 CaCO3
Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2
Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8
Redox mole transfers:
Sum of residuals (epsilons in documentation): 5.574e+000
Sum of delta/uncertainty limit: 5.574e+000
Maximum fractional error in element concentration: 5.000e-002
Model contains minimum number of phases.
===============================================================================
Solution 1:
Input Delta Input+Delta
pH 6.200e+000 + 1.246e-002 = 6.212e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 3.280e-004 + 5.500e-006 = 3.335e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 7.825e-004 + 0.000e+000 = 7.825e-004
Ca 7.800e-005 + -3.900e-006 = 7.410e-005
Cl 1.400e-005 + 0.000e+000 = 1.400e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.800e-005 + -7.000e-007 = 2.730e-005
Mg 2.900e-005 + 0.000e+000 = 2.900e-005
Na 1.340e-004 + 0.000e+000 = 1.340e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.000e-005 + 0.000e+000 = 1.000e-005
Si 2.730e-004 + 0.000e+000 = 2.730e-004
Solution 2:
Input Delta Input+Delta
pH 6.800e+000 + -3.407e-003 = 6.797e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 8.951e-004 + -1.796e-006 = 8.933e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 1.199e-003 + 0.000e+000 = 1.199e-003
Ca 2.600e-004 + 6.501e-006 = 2.665e-004
Cl 3.000e-005 + 0.000e+000 = 3.000e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 4.000e-005 + 1.000e-006 = 4.100e-005
Mg 7.101e-005 + -8.980e-007 = 7.011e-005
Na 2.590e-004 + 0.000e+000 = 2.590e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 2.500e-005 + 0.000e+000 = 2.500e-005
Si 4.100e-004 + 0.000e+000 = 4.100e-004
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 1.000e+000 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Halite 1.600e-005 1.490e-005 1.710e-005 NaCl
Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O
Kaolinite -1.282e-004 -1.403e-004 -1.159e-004 Al2Si2O5(OH)4
CO2(g) 3.061e-004 2.490e-004 3.703e-004 CO2
Calcite 1.106e-004 8.680e-005 1.182e-004 CaCO3
Chalcedony -1.084e-004 -1.473e-004 -6.906e-005 SiO2
Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2
Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8
Redox mole transfers:
Sum of residuals (epsilons in documentation): 5.574e+000
Sum of delta/uncertainty limit: 5.574e+000
Maximum fractional error in element concentration: 5.000e-002
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 2
Number of minimal models found: 2
Number of infeasible sets of phases saved: 20
Number of calls to cl1: 62
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
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End of run.
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