List of ghost atoms

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1

Hi all,

I am working on a code to update the charges of atoms every timestep.

Is there a way to get a list of ghost atoms in a processor except looping over the neighlists?

Thank you.

2

Hi all,

I am working on a code to update the charges of atoms every timestep.

Is there a way to get a list of ghost atoms in a processor except looping
over the neighlists?

simple:

for local atoms you have: index < atom->nlocal
for ghost atoms you have: atom->nlocal <= index < atom->nlocal+atom->nghost

have you looked at the existing charge equilibration fixes (which do
update charges)?

axel.

3

Hi Axel,

Thank you.

I noticed that just after I sent out the email.

I did check the qeq/comb fix but using forward_comm_fix is more than I need. In my code the updated charges are stored in the corresponding thread already.

Thank you again.

Sincerely,

Zhenxing