fix bug in create_bonds, where ghost atoms were counted incorrectly (23f71ee4) · Commits · 郑智淋 / lammps

src/create_bonds.cpp

+7 −4

Original line number	Diff line number	Diff line
		@@ -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;