diff --git a/doc/src/pair_bop.rst b/doc/src/pair_bop.rst index 0508bf16ef..e525ee6051 100644 --- a/doc/src/pair_bop.rst +++ b/doc/src/pair_bop.rst @@ -385,7 +385,12 @@ enabled if LAMMPS was built with that package. See the :doc:`Build package ` setting to be "on" for pair interactions. -The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the +Pair style bop is not compatible with being used as a substyle with +doc:`hybrid pair styles `. Pair style bop is also not +compatible with :doc:`multi-cutoff neighbor lists ` or +:doc:`multi-cutoff communitcation `. + +The .bop.table potential files provided with LAMMPS (see the potentials directory) are parameterized for metal :doc:`units `. You can use the BOP potential with any LAMMPS units, but you would need to create your own BOP potential file with coefficients listed in the diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 9041d25b53..0dbcb1de15 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -406,6 +406,15 @@ void PairBOP::init_style() if (force->newton_pair == 0) error->all(FLERR,"Pair style BOP requires newton pair on"); + if (utils::strmatch(force->pair_style,"^hybrid")) + error->all(FLERR,"Pair style BOP is not compatible with hybrid pair styles"); + + if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD)) + error->all(FLERR,"Pair style BOP is not compatible with multi-cutoff neighbor lists"); + + if (comm->mode != Comm::SINGLE) + error->all(FLERR,"Pair style BOP is not compatible with multi-cutoff communication"); + // check that user sets comm->cutghostuser to 3x the max BOP cutoff if (comm->cutghostuser-0.001 < 3.0*cutmax)