How to terminate TOUGHREACT when chemistry does not converge
Hi, everyone:
Once setting a new TR simulation into running, the first file i regularly check is runlog.out to see if chemical calculation is doing well. In general, once receiving the following text:
Warning: chemistry did not converge at node a 3 (routine NEWTONEQ), Non-convergence type: absolute Node temperature (C): 10.00 Liq.sat.: .98790E+00
Mineral: o2(g) Mass action error =-.3881E+02 Tolerance= 0.1000E-04 Program execution was not aborted. Check results!
Time (seconds) = 0.2230E+03
Warning: chemistry did not converge at node a 3 (routine NEWTONEQ), Non-convergence type: absolute Node temperature (C): 10.00 Liq.sat.: .98790E+00
Mineral: o2(g) Mass action error =-.3881E+02 Tolerance= 0.1000E-04 Program execution was not aborted. Check results!
Time (seconds) = 0.2231E+03
Warning: chemistry did not converge at node a 3 (routine NEWTONEQ), Non-convergence type: absolute Node temperature (C): 10.00 Liq.sat.: .98790E+00
usually I have to terminate the program because the time step tends to be extremely small and the simulated result will not be reliable.
I am wondering if there is any switch in TR input that could terminate the program once non convergence encounters? This is needed for my current situation because i am feeding 100+ simulation into a cluster and cancel them individually would be very time consuming.
it is understood that i could terminate the program by adding several line in the source code but i would like to know the right way (TR way) to do it from inp file.
Thank you.
chenming
1 reply
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Please advise me how you solved it in the end.