Storing output of reax/c/bonds to variable in LAMMPS

[pahla005]

Hello everyone,

I am running a simulation using Reaxff potential. I have two questions on the “fix reax/c/bonds”

1. Is it possible to store the output of “fix ID group-ID reax/c/bonds Nevery filename” to a variable instead of printing it in the file?
2. How can I overwrite the output that LAMMPS writes in the particular file “filename” using “fix reax/c/bonds”. I want to create a temporary file for each time step, store the output of reax/c/bonds to that file, do some post-processing (which depends on the bond order of atoms) and advance the time step and repeat the process. I do not want to append the file since it will create storage issues.

Thanks a lot,
Gunjan

[akohlmey]

@pahla005

Is it possible to store the output of “fix ID group-ID reax/c/bonds Nevery filename” to a variable instead of printing it in the file?

No.

@pahla005

How can I overwrite the output that LAMMPS writes in the particular file “filename” using “fix reax/c/bonds”. I want to create a temporary file for each time step, store the output of reax/c/bonds to that file, do some post-processing (which depends on the bond order of atoms) and advance the time step and repeat the process. I do not want to append the file since it will create storage issues.

This would require modifications to the source code of the fix (store the file name, add a flag, reopen the file with overwrite before outputting the data if the flag is set).