thais98 Posted February 23, 2021 Share Posted February 23, 2021 Hello, Yesterday I ran a reaction of a water from a aquifer with Anorthite and Augite. The reaction took SO LONG to complete, about 21 hours, and it was only for 100 days...Previously, I had reacted the water with only Anorthite or only Augite and the reaction happenned fast. Is it normal for the reaction take so long to be completed? The other problem is that, after the reaction was completed, I wasn't able to plot the results. When trying to open it, I got the following error: "Input file C/Users........ is not in correct format. Do you want to read a different file?" Now, I'm afraid to close the program because then I would loose everything I did 😧 Quote Link to comment Share on other sites More sharing options...
Jia Wang Posted February 25, 2021 Share Posted February 25, 2021 Hello Thais, I can't know for sure what is causing the issue here without seeing the input file. Here are some general tips for troubleshooting. Try a shortened run time to see if the reactions are occurring as you expect before running it for the full length. I would suggest you start with just 1 day and then check your results with Gtplot and see if it is plotting correctly. If you are prescribing many kinetic reactions, you might want to check if one is proceeding much faster than the others. When a reaction's kinetic rate is going much faster than others, it forces the program to take smaller time steps and thus can lead to a long run time. If you are have reactions are occurring really fast, you might consider just constraining it as an equilibrium reaction instead of using kinetics. Another thing to check is to see if you are running out of minerals at some point in your reaction. I am not sure why your plot file is not working even though the simulation is completed. It can be that Gtplot is reading a previous configuration file and that is causing an issue with the new plot file. I would recommend moving the .gtp file from your run into a new folder on your desktop and try to open it. If you continue to encounter issues after trying the above tips, please provide your input file and the thermo dataset so we can take a closer look at the issue. Hope this helps, Jia Wang Quote Link to comment Share on other sites More sharing options...
thais98 Posted February 27, 2021 Author Share Posted February 27, 2021 Hello, Thanks for the reply. I think you're right, the kinetics were too fast, so I increased the rate constant for both of the minerals and the reaction ran without any problem. When increasing the rate constant, I only guessed a value that would make the reaction run , about 7.76e-17 for diopside in a time of 10.000 years. Is it correct? I'm attaching the file. One more question, "Newton-Raphson didn't converge after 999 iterations, max residual = 2.89e-10, Xi = 0.9991" this error means that the kinetics are too slow for the reaction ? Amostra 8 do poço (anortita e diopsidio).rea Quote Link to comment Share on other sites More sharing options...
Jia Wang Posted March 9, 2021 Share Posted March 9, 2021 Hello Thais, The kinetic rate prescribe can vary across orders of magnitude depending on the condition of your simulation. I would suggest you use other methods to verify that the kinetic rate that you are using is reasonable for your system. The Newton-Raphson convergence error may refer to different issues depending on the simulation. But essentially, it reflects the fact that the program is unable to solve for your system's equilibrium state at a given step or with the given conditions. It seems like the program was able to run most of the way through the length of your simulation, so as I suggested before, you can set a shorter run time that stops before your program crashes and investigate possible causes. Hope this helps, Jia Wang Quote Link to comment Share on other sites More sharing options...
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