problem with "reset_ids" command

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1

Dear LAMMPS users,

I tested the “reset_ids” command by a simple SPC/E water model.

The simulation first runs 5000 steps, and then resets the ids, but it always reports the error:

Bond atoms # # missing

However if I comment “reset_ids” command, everything is fine.

And reset_ids is not used before a pair_style is defined.

The main script is system.in. All the files for the simulation are in the attachment.

Best wishes,

Wei

system.in (604 Bytes)

system.data (412 KB)

H2O.txt (550 Bytes)

system.in.charges (45.9 KB)

system.in.settings (109 KB)

system.in.init (294 Bytes)

2

wei,

thanks for the report and providing files to reproduce it. i think i have identified the reason for this issue and implemented a solution.
will have to discuss with steve, though, if this is the proper way to go about it. the correction should be available in the next patch.

thanks again for testing and reporting the issue in a way, that made it easy to reproduce and correct,
axel.