Open GoogleCodeExporter opened 9 years ago
Can you provide an input file and script that demonstrates the observed
behavior?
Original comment by yarmond
on 15 Apr 2013 at 9:43
Sure. Here is a simplified file with the two cases (you'll need to comment out
the cases one at a time. See lines 64-78)
Original comment by jdemut...@gmail.com
on 15 Apr 2013 at 11:11
Attachments:
Attached is a version of the provided test case adapted for the Python
interface, which demonstrates most of the same behavior. There are a few
differences, which I think start to explain what's going on here.
Running the Python version, both of the 'equilibrate' calls result in
exceptions. In the Matlab version, these exceptions are incorrectly being
ignored, and the Matlab interface needs to be updated to show these errors.
For the first case, there is a convergence failure, although the resulting
state of the mixture is apparently ok.
In the second case, the error message is:
"condensed-phase speciesPbO_y_w is excluded since its thermo properties are not valid at this temperature, but it has non-zero moles in the initial state."
So the solver is aborting without modifying the mixture state. I don't know if
there is a good fix for the MultiPhaseEquil solver in this case.
In the Python interface, there is another equilibrium solver available, which
is referred to as the "VCSnonideal" solver in the C++ interface, and can be
used with the vcs_equilibrate function. Unfortunately, I don't think there's
any way to access this solver from Matlab.
Original comment by yarmond
on 18 Apr 2013 at 10:04
Attachments:
Original issue reported on code.google.com by
jdemut...@gmail.com
on 15 Apr 2013 at 8:47