Using moltemplate for ReaxFF simulation

Dear Andrew,

Thank you for further elaborating on and adding points to the previous answers. I was able to run my simulation without any errors (at least none related to moltemplate) while using pair_style reax. I used atom_style full for my run.

The error I did end up getting though was a segmentation fault, in 2 of 3 geometrical configurations I tried. I don’t think that has anything to do with moltemplate though, so I am trying to figure that out right now. Thanks again for your response!



I forgot to mention that I am keeping the molecule ID in my data file right now since I may want to do something similar to what you mentioned in your footnote. But I understand how I could have used moltemplate without the molecule ID entry.

Dear Ankit

Segmentation faults are definitely not your fault. Can you post your input files?

First of all, please check to make sure you are using the newest version if LAMMPS. (You never know. Bugs get fixed all of the time.)

If the segfault still occurs, then please post all of the LAMMPS input script files, and your data file to this list. (It is appreciated if you can make your example small and simple so that you can email it or google-drive it. But the main thing is to make sure you send all of the files needed to reproduce the problem.)

Thanks in advance.