Dear Lammps users:
This is a polymerization process of phenolic resin, when the system is compressed with NVT and deform, there is no error in the out. file, but the lammps stops working with the following error. Could you please tell me what is the reason for this. The second picture is my in.file.
Attaching pictures is a bad idea. This way it is impossible to search the text.
Please provide the entire logfile until the error happens, as this will include important information, too.
Can you run a simulation without deformation? and does it produce meaningful output?
It looks like you are using a ReaxFF parameterization suitable for studying combustion processes, so I would be very doubtful whether this provides good results for polymerization.
Sorry, i am a new users, can not upload attachments.It works fine without adding the deform command.I have just come into contact with ReaxFF and lammps, using ReaxFF should be able to achieve this processUsing ReaxFF should be able to achieve this process.This is the last logfile image.
You can always put files on other places like Dropbox, Google Drive or Microsoft One drive or equivalent and then just add a link.
As mentioned before, this is missing crucial information, so I can only guess. It looks like you are starting with a very dilute system and then are trying to condense it. This is a problem for some of the internal heuristics in the ReaxFF implementation in LAMMPS which assume that the (local) density in the neighborhood of individual atoms does not change much. Yet that is exactly what you are doing and then you will get a segmentation fault once there are too many neighbors due to the increased density.
You may try to alleviate this by using the KOKKOS version of ReaxFF which - for technical reasons - uses a more robust memory allocation approach, but there is no guarantee.
Thanks for your reply. I am happy to receive this suggestion, and will try it .
Teacher, I would like to ask you another question, what kind of force field is the most commonly used force field for the polymerization of phenolic resin polymers?
Please note that this forum is not a replacement for an adviser or tutor.
This is not really a question about LAMMPS but about your research. The best way to get an assessment is to survey the published literature.