I have a couple of questions about the intersection of the 3 topics in the subject.

1. Is there a way to do an "overlay" (like "pair_style hybrid/overlay") of two bond styles?

2. Is there a way to compute the heat flux based on just one potential in an overlay, rather than the sum?

thanks,

Noam

I have a couple of questions about the intersection of the 3 topics in the subject.

- Is there a way to do an “overlay” (like “pair_style hybrid/overlay”) of two bond styles?

that bond style does not exist (yet) and therefore would have to be implemented first. but it could be emulated with bond style table.

- Is there a way to compute the heat flux based on just one potential in an overlay, rather than the sum?

no idea. not my area of expertise, but probably not directly. it may be possible by using the rerun command and turning off unwanted interactions.

axel.

that bond style does not exist (yet) and therefore would have to be implemented first. but it could be emulated with bond style table.

I was hoping to that the answer to question 2 would be yes, so I could define a compute pe just for one of them, and use that for the heat flux. Since it’s not, the question is basically moot.

- Is there a way to compute the heat flux based on just one potential in an overlay, rather than the sum?

no idea. not my area of expertise, but probably not directly. it may be possible by using the rerun command and turning off unwanted interactions.

rerun works, but is much slower for my system, I guess because of all the I/O. I was hoping I could define a “compute pe” for a subset of the terms, because the heat flux is told which compute pe to use, and would therefore only get heat flux contributions from those terms.

thanks,

Noam

I was hoping I could define a “compute pe” for a subset of the terms, because the heat flux is told which compute pe to use, and would therefore only get heat flux contributions from those terms.

If the syntax for compute pe/atom (or pe, pressure, stress/atom) were extended to also allow args similar to those of the compute pair command, which does allow for selection of individual pair hybrid components, then I think it would be possible to do what you are asking. I’m trying to think if there are any gotchas wrt doing this for a peratom quantity or for heat flux, but I’m not thinking of one at the moment.

Steve

That would be helpful for my use case, so if there's something I can do to help make it happen, please let me know.

thanks,

Noam