diff --git a/doc/src/compute_composition_atom.rst b/doc/src/compute_composition_atom.rst index e973eaa234..c3e6fb7c60 100644 --- a/doc/src/compute_composition_atom.rst +++ b/doc/src/compute_composition_atom.rst @@ -107,6 +107,8 @@ This compute is part of the EXTRA-COMPUTE package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +This compute requires :doc:`neighbor styles 'bin' or 'nsq' `. + Related commands """""""""""""""" diff --git a/src/EXTRA-COMPUTE/compute_composition_atom.cpp b/src/EXTRA-COMPUTE/compute_composition_atom.cpp index 47483f760b..976718057f 100644 --- a/src/EXTRA-COMPUTE/compute_composition_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_composition_atom.cpp @@ -94,7 +94,6 @@ void ComputeCompositionAtom::init() "use comm_modify cutoff command"); } - int cutflag = 1; if (force->pair) { if (cutoff == 0.0) { cutoff = force->pair->cutforce; } if (cutoff <= force->pair->cutforce + skin) cutflag = 0; @@ -102,10 +101,13 @@ void ComputeCompositionAtom::init() cutsq = cutoff * cutoff; + if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD)) + error->all(FLERR, "Compute composition/atom requires neighbor style 'bin' or 'nsq'"); + // need an occasional full neighbor list auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); - if (cutflag) req->set_cutoff(cutoff); + req->set_cutoff(cutoff); } /* ---------------------------------------------------------------------- */