[lammps-users] reax/c pair_style problem

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1

Hi lammps users,
I have been using reax/c pair_style for simulating polyethylene cnt nanocomposite. Now I changed my material to epon teta cnt nanocomposite. Two main changes I made from my cnt polyethylene code: changed data file and force field file, which are obvious changes to be made. But while using mpirun -np 6 lmp_mpi -i input.epoxy_cnt I got the following error:
Signal: Segmentation fault (11)
Signal code: Address not mapped (1)

Failing at address: 0x1a1…

Is this an error due to the lmp_mpi executable or a problem with my code? Any suggestions?

Regards
Abhiram

control_file (692 Bytes)

ffield.reaxc.cnt_epoxy (15.5 KB)

param.qeq (217 Bytes)

input.epoxy_cnt (2.15 KB)

epoxy.data (727 KB)

2

this means that most likely one of your files is not correctly formatted and that you should perhaps upgrade to a newer version of LAMMPS which has better diagnostics for such issues.

axel.

3

running with an experimental version of USER-REAXC with an updated parser I can tell you the issue is in the force field file lines 75-76. those are two lines, but they must only be one line.

4

Thanks, Axel. This worked. Is this experimental version of reaxc available on lammps website? Want to try it out if available.

Regards
Abhiram

5

No. It is a pull request branch on GitHub with known issues. Those issues are independent from the parser which now reports line numbers with errors.