fix issues with multiple uses of create_bonds command

This commit is contained in:
Plimpton
2021-02-10 16:21:25 -07:00
parent 2beef8580a
commit cb7e68644f
3 changed files with 13 additions and 1 deletions

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@ -125,6 +125,16 @@ cannot appear in the neighbor list, to avoid creation of duplicate
bonds. The neighbor list for all atom type pairs must also extend to
a distance that encompasses the *rmax* for new bonds to create.
.. note::
If you want to create bonds between pairs of 1-3 or 1-4 atoms in
the current bond topology, then you need to use :doc:`special_bonds
lj 0 1 1 <special_bonds>` to insure those pairs appear in the
neighbor list. They will not appear with the default special_bonds
settings which are zero for 1-2, 1-3, and 1-4 atoms. 1-3 or 1-4
atoms are those which are 2 hops or 3 hops apart in the bond
topology.
An additional requirement for this style is that your system must be
ready to perform a simulation. This means, for example, that all
:doc:`pair_style <pair_style>` coefficients be set via the

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@ -233,7 +233,7 @@ void CreateBonds::many()
// build neighbor list this command needs based on earlier request
NeighList *list = neighbor->lists[irequest];
neighbor->build_one(list);
neighbor->build_one(list,1);
// loop over all neighs of each atom
// compute distance between two atoms consistently on both procs

View File

@ -225,6 +225,8 @@ void NeighRequest::copy_request(NeighRequest *other, int skipflag)
int i,j;
int ntypes = atom->ntypes;
skip = other->skip;
if (other->iskip) {
iskip = new int[ntypes+1];
for (i = 1; i <= ntypes; i++)