Jump to content
Geochemist's Workbench Support Forum
Julie

Interpreting error message in React

Recommended Posts

Hi there,

 

As a new user of GWB I'm still working my way through the basics and am wondering if anyone can help me with the following error message that I've received in React:

 

Solving for initial system.

 

Loaded: 200 aqueous species,

168 minerals,

3 gases,

0 surface species,

48 elements,

2 oxides.

 

*N-R didn't converge after 999 its., maximum residual = 1, Xi = 0.0000

Largest residual(s):

 

Thank you!

Julie

Share this post


Link to post
Share on other sites
Hi there,

 

As a new user of GWB I'm still working my way through the basics and am wondering if anyone can help me with the following error message that I've received in React:

 

Solving for initial system.

 

Loaded: 200 aqueous species,

168 minerals,

3 gases,

0 surface species,

48 elements,

2 oxides.

 

*N-R didn't converge after 999 its., maximum residual = 1, Xi = 0.0000

Largest residual(s):

 

Thank you!

Julie

 

Hi Julie:

 

Can you attach your React script so I can take a look?

 

Regards,

 

Tom Meuzelaar

RockWare, Inc.

Share this post


Link to post
Share on other sites

Hi Tom and thanks,

 

Unfortunately I've encountered an error that will not allow me to attach the script so I've emailed it to you. The message coming from the GWB Forum website is "Upload failed. Please ask the administrator to ensure the uploads directory is available." I've checked with our computer person at this end and they don't think the problem is here.

 

Anyway... the script is attached to an email to you and below is the full error message from REACT.

 

My original purpose was to react the analysis (of a rock) with rainwater which I simply described as 1g of SiO2(aq) in the Reactants tab. The same error occurs no matter what other variables I may select (i.e. I've left the Reactants tab blank and I've not entered a timeframe) which leads me to think that I'm misunderstaning how to use REACT and am not entering data correctly.

 

Also, I've encountered the same 'N-R didn't converge after 999 iterations' before for much simpler analyses.

 

Julie

 

 

Solving for initial system.

 

Loaded: 200 aqueous species,

168 minerals,

3 gases,

0 surface species,

48 elements,

2 oxides.

 

*N-R didn't converge after 999 its., maximum residual = 1, Xi = 0.0000

Largest residual(s):

Resid Resid/Totmol Cbasis

--------------------------------------------------------

Fe++ 1.966e+201 1 1.#QO

Al+++ 3.054e+201 1 1.#QO

Mg++ 1.715e+201 1 1.#QO

Ca++ 1.966e+201 1 1.#QO

SiO2(aq) 1e+200 1 1.#QO

Ag+ 2.179e+202 1 1.#QO

H2AsO4- 1.048e+201 1 1.#QO

Ba++ 9.086e+200 1 1.#QO

Be++ 3.271e+200 1 1.#QO

Cd++ 2.016e+201 1 1.#QO

Ce+++ 4.178e+201 1 1.#QO

Co++ 7.18e+200 1 1.#QO

CrO4-- 9.075e+200 1 1.#QO

Cs+ 2.748e+200 1 1.#QO

Cu++ 1.966e+201 1 1.#QO

Ga+++ 8.892e+201 1 1.#QO

Hf++++ 6.728e+201 1 1.#QO

In+++ 1.508e+201 1 1.#QO

K+ 2.091e+202 1 1.#QO

La+++ 4.319e+201 1 1.#QO

Li+ 3.599e+200 1 1.#QO

Mn++ 1.099e+201 1 1.#QO

MoO4-- 7.438e+200 1 1.#QO

Na+ 2.28e+202 1 1.#QO

Ni++ 1.626e+201 1 1.#QO

Pb++ 3.28e+201 1 1.#QO

Rb+ 3.748e+200 1 1.#QO

ReO4- 1.404e+200 1 1.#QO

SO4-- 6.356e+204 1 1.#QO

Sb(OH)3(aq) 1e+200 1 1.#QO

Sc+++ 1.508e+201 1 1.#QO

SeO3-- 9.075e+200 1 1.#QO

Sn++ 1.239e+201 1 1.#QO

Sr++ 2.016e+201 1 1.#QO

Th++++ 1.617e+204 1 1.#QO

Ti(OH)4(aq) 1e+200 1 1.#QO

Tl+ 1.748e+200 1 1.#QO

UO2++ 3.38e+201 1 1.#QO

VO++ 1.084e+201 1 1.#QO

WO4-- 6.279e+200 1 1.#QO

Y+++ 3.798e+201 1 1.#QO

Zn++ 2.106e+201 1 1.#QO

Zr(OH)2++ 2.058e+213 1 1.#QO

F- 2.65e+202 1 1.#QO

Cl- 1.211e+203 1 1.#QO

HPO4-- 3.275e+204 1 1.#QO

--------------------------------------------------------

Share this post


Link to post
Share on other sites
Unfortunately I've encountered an error that will not allow me to attach the script so I've emailed it to you. The message coming from the GWB Forum website is "Upload failed. Please ask the administrator to ensure the uploads directory is available." I've checked with our computer person at this end and they don't think the problem is here.

 

Indeed, it looks like the attachment upload functionality has stopped working. Thanks for bringing this to our attention- I have asked our web server support technicians to address this.

 

Anyway... the script is attached to an email to you and below is the full error message from REACT.

 

My original purpose was to react the analysis (of a rock) with rainwater which I simply described as 1g of SiO2(aq) in the Reactants tab. The same error occurs no matter what other variables I may select (i.e. I've left the Reactants tab blank and I've not entered a timeframe) which leads me to think that I'm misunderstaning how to use REACT and am not entering data correctly.

 

Also, I've encountered the same 'N-R didn't converge after 999 iterations' before for much simpler analyses.

 

It looks like the problem with your script is the units you are using for some of your dissolved concentrations. For example, the concentration for HPO4-- is set to 406.77 g/kg, Ca++ is set for 265.87 g/kg etc. Did you mean for these to be mg/kg?

 

I also recommend that you start with major anions and cations and add in your metal components one by one. That is, be sure your model runs for a simple system, and then add in complexity gradually.

 

I hope that helps,

 

Tom Meuzelaar

RockWare, Inc.

Share this post


Link to post
Share on other sites

Julie:

 

It looks like the attachment upload functionality has been fixed. You should be able to upload any React script now. If you upload a thermodynamic database, change the file extension from .dat to .txt.

 

Regards,

 

Tom Meuzelaar

RockWare, Inc.

Share this post


Link to post
Share on other sites

Create an account or sign in to comment

You need to be a member in order to leave a comment

Create an account

Sign up for a new account in our community. It's easy!

Register a new account

Sign in

Already have an account? Sign in here.

Sign In Now

×