regarding "delete_atom"

Dear all,

I’m trying to create a void inside a box of a bulk water. After equilibrating the bulk water box, I used region and group command followed by delete_atom command. The keyword was “mol yes”, as I want to delete the entire molecules. But surprisingly all the selected molecules were not deleted so as a consequence my system become non-neutral and pppm throws errors.

For you perusal I’m attaching a short input deck with data file and the log file. Please make your comment.Thanks in advance for your time.


Vishnu Wakof

input.lmp (1006 Bytes)

log.lammps (1.89 KB)

water-box-data (1.17 MB)

When I run your files with the current version of LAMMPS,

it shows the output below and starts the run fine. The
number of atoms deleted is a multiple of 3 and PPPM
is not complaining.