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Merge commit '1680cde7ab23a71e3b514013815ccf08498a0dc8'

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Darth Vader 2025-01-07 22:28:23 +00:00
commit 47ce8e0adb
15 changed files with 70 additions and 698 deletions
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5
phreeqc3-examples/ex11.out
View File

@ -209,9 +209,6 @@ Reading input data for simulation 3.
print_frequency 20
PRINT
reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
WARNING:
Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns...

6
phreeqc3-examples/ex12.out
View File

@ -52,13 +52,9 @@ Reading input data for simulation 1.
KX 0.048
PRINT
reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
WARNING:
Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns...
WARNING:
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...

17
phreeqc3-examples/ex12a.out
View File

@ -72,14 +72,12 @@ Reading input data for simulation 1.
shifts 1
flow_direction diffusion
boundary_conditions constant closed
lengths 1.0
lengths 20*1.0
thermal_diffusion 3.0 # Heat is retarded equal to Na
dispersivities 0.0 # No dispersion
dispersivities 20*0.0 # No dispersion
diffusion_coefficient 0.3e-9 # m^2/s
time_step 1.0e+10 # 317 years, 19 substeps will be used
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
file ex12a.sel
high_precision true
reset false
@ -115,9 +113,8 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
2080 RETURN
END
WARNING:
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
SELECTED_OUTPUT
active false # See also PRINT; selected_output false
@ -133,16 +130,14 @@ Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
END
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
cells 60
lengths 0.33333333333333333
lengths 60*0.33333333333333333
disp 60*0.0
punch_cells 1-60
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: No dispersivities were read; disp = 0 assumed.
active true # See also PRINT; selected_output false
END
WARNING:
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
SOLUTION # Initial solution calculation for pure water
PRINT

12
phreeqc3-examples/ex13a.out
View File

@ -298,15 +298,12 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l
@ -339,7 +336,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

24
phreeqc3-examples/ex13ac.out
View File

@ -298,15 +298,12 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l
@ -340,9 +337,8 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
PRINT
user_graph false
@ -819,15 +815,12 @@ Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters
units mmol/l
@ -858,7 +851,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

12
phreeqc3-examples/ex13b.out
View File

@ -418,15 +418,12 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters
units mmol/l
@ -459,7 +456,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

12
phreeqc3-examples/ex13c.out
View File

@ -738,15 +738,12 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters
units mmol/l
@ -779,7 +776,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

24
phreeqc3-examples/ex15.out
View File

@ -141,12 +141,12 @@ Reading input data for simulation 1.
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
lengths 10*1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
dispersivities 10*.05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
@ -154,21 +154,17 @@ Reading input data for simulation 1.
print_cells 10
print_frequency 5
COPY solution 101 0 # initial column solution becomes influent
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END
WARNING:
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20
END
WARNING:
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH
start
@ -198,13 +194,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
lengths 20*0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
dispersivities 20*.05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
@ -212,19 +208,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
print_cells 20
print_frequency 10
COPY cell 101 0
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
WARNING:
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
WARNING:
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...

24
phreeqc3-examples/ex15a.out
View File

@ -127,12 +127,12 @@ Reading input data for simulation 1.
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
lengths 10*1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
dispersivities 10*.05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
@ -140,21 +140,17 @@ Reading input data for simulation 1.
print_cells 10
print_frequency 5
COPY solution 101 0 # initial column solution becomes influent
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END
WARNING:
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20
END
WARNING:
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH
start
@ -175,13 +171,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
lengths 20*0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
dispersivities 20*.05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
@ -189,19 +185,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
print_cells 20
print_frequency 10
COPY cell 101 0
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
WARNING:
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
WARNING:
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...

24
phreeqc3-examples/ex15b.out
View File

@ -111,12 +111,12 @@ Reading input data for simulation 1.
end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
lengths 10*1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
dispersivities 10*.05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
@ -125,8 +125,6 @@ Reading input data for simulation 1.
print_frequency 5
warnings false
USER_GRAPH Example 15B
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
-headings 10_cells: Co+2 CoNTA- Biomass
-chart_title "Example 15, Sorbed Species"
-axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
@ -143,11 +141,17 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
-end
COPY solution 101 0
END
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0
COPY cell 101 1-20
END
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH
start
10 punch TOTAL_TIME/3600 + 3600/4/3600
@ -157,13 +161,13 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
lengths 20*0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
dispersivities 20*.05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
@ -171,8 +175,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
print_cells 20
print_frequency 10
USER_GRAPH
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-headings 20_cells: Co+2 CoNTA- Biomass
-start
10 x = TOTAL_TIME/3600 + 3600/4/3600
@ -183,6 +185,12 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end
COPY cell 101 0
END
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...

295
phreeqc3-examples/ex20b.out
View File

@ -250,6 +250,7 @@ Reading input data for simulation 7.
PRINT
selected_output false
warnings 0
END
------------------
End of simulation.
@ -1603,12 +1604,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 12.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -1885,12 +1880,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 13.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -3271,12 +3260,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 18.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -3553,12 +3536,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 19.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -3835,12 +3812,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 20.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -4117,12 +4088,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 21.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -4399,12 +4364,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 22.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -4679,12 +4638,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 23.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -5511,12 +5464,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 26.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -6065,12 +6012,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 28.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -7997,12 +7938,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 35.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -8279,12 +8214,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 36.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -9111,12 +9040,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 39.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -9943,12 +9866,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 42.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -10777,12 +10694,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 45.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -11059,12 +10970,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 46.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -11893,12 +11798,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 49.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -12451,12 +12350,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 51.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -12733,12 +12626,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 52.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -13291,12 +13178,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 54.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -13573,12 +13454,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 55.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -13855,12 +13730,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 56.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -14413,12 +14282,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 58.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -15523,12 +15386,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 62.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -15805,12 +15662,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 63.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -16363,12 +16214,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 65.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -16645,12 +16490,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 66.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -16927,12 +16766,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 67.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -17209,12 +17042,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 68.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -17767,12 +17594,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 70.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -18049,12 +17870,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 71.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -18331,12 +18146,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 72.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -18613,12 +18422,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 73.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -18895,12 +18698,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 74.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -19729,12 +19526,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 77.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -20287,12 +20078,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 79.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -20845,12 +20630,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 81.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -21127,12 +20906,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 82.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -22237,12 +22010,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 86.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -23623,12 +23390,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 91.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -24733,12 +24494,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 95.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -25015,12 +24770,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 96.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -25573,18 +25322,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-14 ...
Using solution 1. Solution after simulation 98.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -25861,12 +25598,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 99.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -26419,12 +26150,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 101.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -26701,12 +26426,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 102.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -26983,12 +26702,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 103.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
@ -27265,12 +26978,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
Using solution 1. Solution after simulation 104.
Using solid solution assemblage 1. With [14C]
Using reaction 1.

4
phreeqc3-examples/ex21.out
View File

@ -558,6 +558,7 @@ Reading input data for simulation 3.
PRINT
selected_output false
status false
Reading data from radial ...
PRINT
@ -933,8 +934,7 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
60 put(a, 2)
70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None
END
WARNING:
Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
END

299
phreeqc3-examples/ex22.out
View File

@ -23,6 +23,8 @@ Reading input data for simulation 1.
TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
PRINT
warnings 0
SOLUTION 1
GAS_PHASE 1
fixed_volume
@ -119,8 +121,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -2179,13 +2179,6 @@ O(0) 2.585e-14
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -2280,13 +2273,6 @@ O(0) 4.595e-12
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -2381,13 +2367,6 @@ O(0) 7.163e-10
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -2482,13 +2461,6 @@ O(0) 7.164e-10
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -2583,13 +2555,6 @@ O(0) 7.165e-10
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -2684,13 +2649,6 @@ O(0) 7.166e-10
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -2785,13 +2743,6 @@ O(0) 7.167e-10
Reaction step 29.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -2886,13 +2837,6 @@ O(0) 7.167e-10
Reaction step 30.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -2987,13 +2931,6 @@ O(0) 7.167e-10
Reaction step 31.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -3088,13 +3025,6 @@ O(0) 7.167e-10
Reaction step 32.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using reaction 1.
@ -3209,8 +3139,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 2.
@ -5291,13 +5219,6 @@ O(0) 1.765e-14
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
@ -5393,13 +5314,6 @@ O(0) 1.069e-08
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
@ -5495,13 +5409,6 @@ O(0) 1.069e-08
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
@ -5597,13 +5504,6 @@ O(0) 1.069e-08
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
@ -5699,13 +5599,6 @@ O(0) 1.069e-08
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
@ -5801,13 +5694,6 @@ O(0) 1.069e-08
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
@ -5903,13 +5789,6 @@ O(0) 1.070e-08
Reaction step 29.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
@ -6005,13 +5884,6 @@ O(0) 1.070e-08
Reaction step 30.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 2.
@ -6129,8 +6001,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 3.
@ -8116,13 +7986,6 @@ O(0) 0.000e+00
Reaction step 22.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
@ -8218,13 +8081,6 @@ O(0) 8.268e-11
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
@ -8320,13 +8176,6 @@ O(0) 8.270e-11
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
@ -8422,13 +8271,6 @@ O(0) 8.270e-11
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
@ -8524,13 +8366,6 @@ O(0) 8.272e-11
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
@ -8626,13 +8461,6 @@ O(0) 8.272e-11
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
@ -8728,13 +8556,6 @@ O(0) 8.273e-11
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 3.
@ -8852,8 +8673,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 4.
@ -10839,13 +10658,6 @@ O(0) 0.000e+00
Reaction step 22.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
@ -10941,13 +10753,6 @@ O(0) 0.000e+00
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
@ -11043,13 +10848,6 @@ O(0) 0.000e+00
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
@ -11145,13 +10943,6 @@ O(0) 3.158e-09
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
@ -11247,13 +11038,6 @@ O(0) 3.159e-09
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
@ -11349,13 +11133,6 @@ O(0) 3.160e-09
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
@ -11451,13 +11228,6 @@ O(0) 3.160e-09
Reaction step 28.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
@ -11553,13 +11323,6 @@ O(0) 3.160e-09
Reaction step 29.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 4.
@ -11679,8 +11442,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1.
Using gas phase 1.
Using temperature 5.
@ -13476,13 +13237,6 @@ O(0) 2.096e-14
Reaction step 20.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 5.
@ -13578,13 +13332,6 @@ O(0) 2.691e-12
Reaction step 21.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 5.
@ -13680,13 +13427,6 @@ O(0) 5.019e-11
Reaction step 22.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 5.
@ -13782,13 +13522,6 @@ O(0) 5.021e-11
Reaction step 23.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 5.
@ -13884,13 +13617,6 @@ O(0) 5.024e-11
Reaction step 24.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 5.
@ -13986,13 +13712,6 @@ O(0) 5.026e-11
Reaction step 25.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 5.
@ -14088,13 +13807,6 @@ O(0) 5.028e-11
Reaction step 26.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 5.
@ -14190,13 +13902,6 @@ O(0) 5.027e-11
Reaction step 27.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1.
Using gas phase 1.
Using temperature 5.

6
phreeqc3-examples/ex7.out
View File

@ -1715,10 +1715,10 @@ CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00
H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00
N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00
WARNING: While initializing gas phase composition by equilibrating:
Found definitions of gas` critical temperature and pressure.
Going to use Peng-Robinson in subsequent calculations.
While initializing gas phase composition by equilibrating:
Found definitions of gas critical temperature and pressure.
Going to use Peng-Robinson in subsequent calculations.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------

4
phreeqc3-examples/ex9.out
View File

@ -122,6 +122,8 @@ End of simulation.
Reading input data for simulation 2.
------------------------------------
PRINT
warnings 0
SOLUTION 1
pH 7.0
pe 10.0 O2(g) -0.67
@ -236,8 +238,6 @@ Beginning of batch-reaction calculations.
Reaction step 1.
WARNING: Negative moles in solution 1 for Fe_tri, -6.102356e-06. Recovering...
WARNING: Negative moles in solution 1 for Fe_tri, -1.391921e-06. Recovering...
Using solution 1.
Using pure phase assemblage 1.
Using kinetics 1.