[lammps-users] Doubt on force calculation

Hi lammps users,
I am trying to plot the pullout load vs displacement plot of CNT from the polyethylene matrix. The simulation seems to be working fine and in post-processing, I could see CNT being pulled out of the matrix. But when I plot load vs disp, I could see that the pullout load is not zero when the displacement of CNT is zero. I think that load should start from zero and increase up to a point and then decrease to zero. I saw in the literature that pullout load increases then stabilizes and then goes to zero. In my case, pullout load starts from a constant value and goes to zero as cnt is pulled out. I have tried ‘fix smd’ with both couple and tether style. I have attached my script file. Can anyone help me with where I have made a mistake?

control_file (689 Bytes)

log.lammps (62.2 KB)

ffield.ci-reax.CH (6.43 KB)

restart.npt (250 KB)

in.pullout (1.35 KB)

What you are asking for is more a question about how you do your research than an issue with LAMMPS.

Most importantly, it is impossible from remote to determine whether what you have implemented in your input and what properties you are monitoring are exactly the same as what you are comparing to. So you really need to talk to somebody (local?) that is familiar with your research and the literature you are comparing to.