[lammps-users] Question about pressure difference of the EAM/opt and EAM

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1

Hi Steve

I try the bench/in.eam to check the result between these eam/opt and eam and I get the same result exactly.
Because I simulate the process of thin film deposition and I modified the code to perform deposition. In order to prevent the code I modified contain some error. So I try the default command: "fix_deposite" to simulate deposition. At the first it shows the same value but after 8000 timesteps I get different result of the "Temp E_pair E_mol TotEng Press".
Because the difference are not very large for these two case.So I was wondering if this will affect the behavior of the simulation or I can neglect the different.

Thanks for your suggestion.

Here is the input for origal EAM

2

I don't know any reason fix deposit should work differently with
eam vs eam/opt. If the difference is initially tiny, then grows, it
could just be a round-off non-issue.

Steve