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ReactionMechanismGenerator / RMG-Java

The Java version of RMG: Reaction Mechanism Generator
http://rmg.sourceforge.net/
MIT License
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Aborts when exceeds temperature and pressure range of rate coefficient. #11

Closed rwest closed 14 years ago

rwest commented 14 years ago

When this happens, RMG just reports Attempted to evaluate a rate coefficient outside the allowed temperature and pressure range. and stops. This is not a good failure mode!

rwest commented 14 years ago

duplicate of #10 I pressed space bar twice, trying to insert two spaces, but apparently the 'submit' button had focus, so got pressed twice.

mrharper commented 14 years ago

Does this message occur when you are running a pressure-dependent job? If so, I'm guessing the temperature you are attempting to model is outside of 300 < T < 2100 K and/or the pressure is outside of 0.01 < P < 100 bar.

The following is speculation, but I know evaluating a Chebyshev pressure-dependent rate expression involves evaluating an arccos. If the T / P are outside of the range mentioned above, the argument to the arccos will be > 1 or < -1, which is not in the physical domain of arccos.

In these instances, should we tell the user to specify a different T / P range (which they can already do in the condition file) for which to compute the Chebyshev polynomials?

rwest commented 14 years ago

discussion continued on bug #10