Energy minimization issue and the way LAMMPS works

[Amir_Hajiahmadi_Farm]

Dear Bhaskar,

Yes! I could resolve the problem. J

In my case the solid carbon structure (adsorbent) was rigid and immobile.

I found out the reason for high potential energy was contribution of solid-solid LJ interactions! Considering solid atoms are bounded by covalent bonds, they are located within a distance smaller than their solid-solid sigma. As such, they generate a huge positive contribution into the total potential energy. Therefore, I simply switched those interactions off, so that LAMMPS now only calculates solid-fluid and fluid-fluid interactions and everything is fine.

Hope it helps.

Best regards,

Amir H.Farmahini

E-mail 1: a.farmahini@…3844…

E-mail 2: amir.farmahini@…4060…

[_bhaskar_bora]

Dear Amir,

Thanks a lot for sharing your thoughts. Yes you are right. the inclusion of the solid solid interaction
makes things worse. I am going to try this out and I am sure this is going to resolve the issue of
high positive energy. Thanks again.

regards
Bhaskar