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fix bug in create_bonds, where ghost atoms were counted incorrectly

This commit is contained in:
Axel Kohlmeyer 2018-05-03 22:34:11 -04:00
parent eeee2d3026
commit 23f71ee4ad
1 changed files with 7 additions and 4 deletions
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11
src/create_bonds.cpp
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@ -324,8 +324,11 @@ void CreateBonds::single_bond()
// check that 2 atoms exist
int count = 0;
if (atom->map(batom1) >= 0) count++;
if (atom->map(batom2) >= 0) count++;
const int nlocal = atom->nlocal;
const int idx1 = atom->map(batom1);
const int idx2 = atom->map(batom2);
if ((idx1 >= 0) && (idx1 < nlocal)) count++;
if ((idx2 >= 0) && (idx2 < nlocal)) count++;
int allcount;
MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
@ -338,7 +341,7 @@ void CreateBonds::single_bond()
int **bond_type = atom->bond_type;
tagint **bond_atom = atom->bond_atom;
if ((m = atom->map(batom1)) >= 0) {
if ((m = idx1) >= 0) {
if (num_bond[m] == atom->bond_per_atom)
error->one(FLERR,"New bond exceeded bonds per atom in create_bonds");
bond_type[m][num_bond[m]] = btype;
@ -349,7 +352,7 @@ void CreateBonds::single_bond()
if (force->newton_bond) return;
if ((m = atom->map(batom2)) >= 0) {
if ((m = idx2) >= 0) {
if (num_bond[m] == atom->bond_per_atom)
error->one(FLERR,"New bond exceeded bonds per atom in create_bonds");
bond_type[m][num_bond[m]] = btype;