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pair style bop is not compatible with hybrid styles and multi-cutoff

This commit is contained in:
Axel Kohlmeyer 2021-06-18 23:39:42 -04:00
parent 94ff9d1796
commit b3c3714e7d
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2 changed files with 15 additions and 1 deletions
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7
doc/src/pair_bop.rst
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@ -385,7 +385,12 @@ enabled if LAMMPS was built with that package. See the :doc:`Build package <Bui
These pair potentials require the :doc:`newtion <newton>` 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_hybrid>`. Pair style bop is also not
compatible with :doc:`multi-cutoff neighbor lists <neigbor>` or
:doc:`multi-cutoff communitcation <comm_modify>`.
The .bop.table potential files provided with LAMMPS (see the
potentials directory) are parameterized for metal :doc:`units <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

9
src/MANYBODY/pair_bop.cpp
View File

@ -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)