Fix gcmc put atom outside box

LAMMPS
1

Hello everyone,

I am currently using the stable version of LAMMPS as of August 2, 2023. I would like to get the hydrogen adsorbed on the Cu surface. The error message “***gcmc put atom outside box ***” is displayed.
I was wondering if someone could provide some assistance regarding this error. I am not sure if it is a bug or if I am doing something incorrectly.

I appreciate any help or suggestions you can provide. Thank you.

Best regards,
Ipedzjw
input.lammps (1.0 KB)
CuH.bop.table (482.2 KB)

2

Hello,

The fix GCMC has been updated within the last years, and some issues have been corrected, so the first step would be to use the last version of LAMMPS.

Simon