TOUGH-HYDRATE - Problems with the maximum mass fraction of methane in aqueous phase
I'm trying to equilibrate a sloping system, containing a AqH phase and a Aqu phase. If methane mass fractions of methane in water are not maximum, hydrate phase dissolves. So, I want TOUGH-HYDRATE to set the maximum mass fraction of methane values in single aqueous phase. To do that I specify a high value for X_mA, than TOUGH calculates the maximum value and replaces the original value to the maximum:
THE SINGLE-PHASE CONDITIONS SPECIFIED AT ELEMENT " 1 1 " ARE ERRONEOUS
At T = 1.92981E+01 C, the CH4 mass fraction in H2O "X_mA" = 9.50000E-01 exceeds the maximum = 5.99297E-03 (T-dependent)
!!! ACTION TAKEN: SET X_mA = Max ==> EXECUTION CONTINUES
Ok, but after that, TOUGH says that this value is wrong, prints a different value for the maximum mass fraction of methane in water and stops execution:
!!!!!! "Phase1_Aqu_Eql": Gas phase evolves at element " 1 1 " ==> P = 8.35121719E+06 Peq_Hydr = 2.69476647E+07 X_mA = 5.99297481E-03 X_mA_max = 1.85578449E-03
!!!!!!!!!! Routine Phase1_Aqu_Eql: ERRONEOUS DATA INITIALIZATION ==> STOP EXECUTION <<<<<<<<<<
Why does this happen? Do I have to change something in the code? I use the licenced version 1.0.
With this value, it works. But the problem is that I have a big grid, so I it's hard to give all values manually (these two messages appear for all the cells setted to have aqueous phase).
I have a version of the simulator from a course that sets the mass fraction to 99% of the maximum mass fraction and it works properly. But this version has a limit of 3000 cells, less than what I need to use.
With the licensed version, I think the problem is not only setting the value to 99% of the maximum value (instead of setting to 100% of it) becouse the first message gives a value much bigger than the second one (5.99297E-03 in the first message and 1.85578449E-03 in the second one). When I setted the mass fraction value to 1.855e-3 for the cell 101, the second error message appeared for the cell 102, and so on...
The input file is attached.
Thank you in advance.