[lammps-users] pe/atom with AIREBO

Hi All,

I have been using a hybrid potential model that includes AIREBO, LJ and EAM. I want to use the compute pe/atom function. The documentation for compute pe/atom says there is a restriction, namely
“These pair styles do not yet tabulate per-atom energies to allow them to work with this compute: airebo, meam, and TIP4P.”

However, the restriction section of documentation page for the AIREBO potential says:
“This pair style does not calculate per-atom energy and stress, as used by the compute epair/atom,”

So, does that mean one cannot use the compute epair/atom, but can use the compute pe/atom in conjunction with the AIREBO potential?
Any input would be highly appreciated.

Thanks,

Soumik Banerjee

Research Assistant
Multiscale Research Group
231 Norris Hall, Virginia Tech
Cell: (540) 921-7630
Home: (540) 552-3247
Email: [email protected]…31…
Web: http://filebox.vt.edu/users/soumik/web/index.htm

The current LAMMPS version (fully patched) will compute
pe/atom for all pair potentials, including AI-REBO and hybrids.

I don't think any of the restrictions you cite appear in the doc
pages of the current version, but let me know if we missed
one we should have deleted.

Also note there is no compute epair/atom in the current
version - it has been replaced by pe/atom.

Steve