about TAD and deposition

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1

Dear Lammps users and developers,

I am workin with deposition and I am trying to run TAD (Temperatura Accelerated Dynamics). This is because after each deposition I want to know if a have a long term diffusion.

My doubt is: If I run tad with boundary conditions “ppm” I have problems of different atoms number or different bonds number between replicas. I have tried to minimize the system before running tad, but it didn’t help.
If I run tad with “ppp”, everything is ok. But my system is not ppp, I have a surface!

Any tips or considerations?

Thank you in advance,

Fernanda

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If one of your replicas loses an atoms b/c you

are using boundary ppm, then TAD will probably

throw an error. You can’t have different numbers

of atoms in the different replicas. I don’t know

what you mean by different # of bonds.

I think you need to figure out how you are losing

atoms (in any replica). Is it possibly your deposited

atoms are happening outside the box and not

being properly inserted in every replica?

Steve