Queries about mol_fra.c program in tools

Dear All,
I want to use mol_fra.c to analyse products of my simulations. But some problems confused me a lot.
I have checked relevant mails in mailing lists but there are nobody encounter such initialization problems like me.

I have gotten a C program by “gcc mol_fra.c -lm -o mol_fra” successfully.
Then I type "./mol_fra < bonds.reax " (a default file). The program successfully analyzed and produced .out files.

But when I use the same sentence to analyze my own file: ./mol_fra < bonds60K1000.reax (comes from fix reax/c/bonds command).
The results maintain unchanged and all files still show the results of the default file–bonds.reax.
So I renamed my .reax file as bonds.reax and compiled mol_fra again.
The program crushed and show an error message as follows: “can’t recognize the atom type: q.”
I checked my .reax file, there were no atom type named q…

My system is a CHO system and I did not modify Cutoff.dic.
How can I use mol_fra program to analyze my own .reax file?

Best regard,

Junpeng Liu

At this point you should examine your own *.reax file against the example bonds.reax. You can create a small test *.reax file by leaving only one frame and see if it runs.