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.
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