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enforce all special_bonds weights to be 1.0 when overlay/pair is used

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jbcouli
2023-07-12 11:37:17 -06:00
parent 0f89a8b2ca
commit fe95dbc82f
2 changed files with 6 additions and 6 deletions
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6
doc/src/Howto_bpm.rst
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@ -79,9 +79,9 @@ As bonds can be broken between neighbor list builds, the
bond styles. There are two possible settings which determine how pair bond styles. There are two possible settings which determine how pair
interactions work between bonded particles. First, one can overlay interactions work between bonded particles. First, one can overlay
pair forces with bond forces such that all bonded particles also pair forces with bond forces such that all bonded particles also
feel pair interactions. This can be accomplished by using the *overlay/pair* feel pair interactions. This can be accomplished by setting the *overlay/pair*
keyword present in all bpm bond styles and by using the following special keyword present in all bpm bond styles to *yes* and requires using the
bond settings following special bond settings
.. code-block:: LAMMPS .. code-block:: LAMMPS

6
src/BPM/bond_bpm.cpp
View File

@ -94,10 +94,10 @@ void BondBPM::init_style()
} }
if (overlay_flag) { if (overlay_flag) {
if (force->special_lj[1] != 1.0) if (force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 ||
force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0)
error->all(FLERR, error->all(FLERR,
"With overlay/pair yes, BPM bond styles require special_bonds weight of 1.0 for " "With overlay/pair yes, BPM bond styles require a value of 1.0 for all special_bonds weights");
"first neighbors");
if (id_fix_update) { if (id_fix_update) {
modify->delete_fix(id_fix_update); modify->delete_fix(id_fix_update);
delete[] id_fix_update; delete[] id_fix_update;