Reaxff controle file output (has been removed)

LAMMPS
1

Dear everyone,

I followed the example of reaxff and there is no output files. Then I found the waring from log,

WARNING: Ignoring inactive control parameter: simulation_name (…/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: energy_update_freq (…/reaxff_control.cpp:98)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (…/reaxff_control.cpp:114)
WARNING: Ignoring inactive control parameter: traj_title (…/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: atom_info (…/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: atom_forces (…/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: atom_velocities (…/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: bond_info (…/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: angle_info (…/reaxff_control.cpp:98)

It seems that LAMMPS has removed output function for reaxff. So what is the option now to output trajectory and other information during the simulation for further analysis using ChemTraYzer?
Thanks.

2

Those features were removed because they were often incorrect and they are redundant. You can use the dump command to create correct trajectories.

3

Other information is available with compute pair and the ReaxFF fixes

4

Thanks for reply. I am new to reax here so I might have some simple stupid questions.
As you mentioned, I guess I can use dump custom to get coordinates and charges and fix reaxff/bonds and fix reaxff/species to get bonds and species information. What about angle and energy information which used to be included in the trj file for the older version of reaxf in LAMMPS?

5

Whatever was correct and meaningful is available through regular LAMMPS features. What use is to have bogus or zero data in your outputs?
If you want the PureMD code, you need to download that one and use it. The ReaxFF code in LAMMPS was based on it, but has over the years morphed into a LAMMPS package. That also means that some of the “hooks” and internal functionality stopped working correctly because the flow of control in LAMMPS is different, for example because LAMMPS does time integration differently.