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error out when many bonds creation cutoff is larger than periodic domain

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This commit is contained in:
Axel Kohlmeyer
2023-06-28 09:50:27 -04:00
parent 89c4d43a87
commit 5d027fc92c
1 changed files with 6 additions and 2 deletions
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8
src/create_bonds.cpp
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@ -60,7 +60,7 @@ void CreateBonds::command(int narg, char **arg)
style = MANY;
if (narg != 6) error->all(FLERR, "No optional keywords allowed with create_bonds many");
igroup = group->find(arg[1]);
if (igroup == -1) error->all(FLERR, "Cannot find create_bonds first group ID {}",arg[1]);
if (igroup == -1) error->all(FLERR, "Cannot find create_bonds first group ID {}", arg[1]);
group1bit = group->bitmask[igroup];
igroup = group->find(arg[2]);
if (igroup == -1) error->all(FLERR, "Cannot find create_bonds second group ID {}", arg[2]);
@ -197,6 +197,10 @@ void CreateBonds::many()
if (rmax > neighbor->cutneighmin && comm->me == 0)
error->warning(FLERR, "Create_bonds max distance > minimum neighbor cutoff");
if ((domain->xperiodic && (rmax > domain->xprd)) ||
(domain->yperiodic && (rmax > domain->yprd)) || (domain->zperiodic && (rmax > domain->zprd)))
error->all(FLERR, "Bond creation cutoff is larger than periodic domain");
// require special_bonds 1-2 weights = 0.0 and KSpace = nullptr
// so that already bonded atom pairs do not appear in neighbor list
// otherwise with newton_bond = 1,
@ -205,7 +209,7 @@ void CreateBonds::many()
if (force->special_lj[1] != 0.0 || force->special_coul[1] != 0.0)
error->all(FLERR, "Create_bonds command requires special_bonds 1-2 weights be 0.0");
if (force->kspace) error->all(FLERR, "Create_bonds command requires no kspace_style be defined");
if (force->kspace) error->all(FLERR, "Create_bonds command is incompatible with Kspace styles");
// setup domain, communication and neighboring
// acquire ghosts and build standard neighbor lists