I am using script developed by Aidan Thompson from example sub-directory in lammps to calculate elastic constant of amorphous polymer, however, the results produced are two magnitudes higher than what I’ve expected. At the same time, elastic constants are different from each other with various deformation magnitude variable while as far as I know they should not vary so much. I’ve only modified the init.mod and potential.mod to read data from a structure file and leaves displace.mod unchanged. The rdf, energy fluctuation of the system seems OK to me. Could someone please tell me what causes could it be to such a huge elastic constant? Since I am relatively new to lammps, it’s hard to locate the problem.
Thank you all!
tri_equ_cfg1.structure (771 KB)