diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 8b5ab60f05..751c4746ba 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -323,9 +323,13 @@ void CreateBonds::single_bond() // check that 2 atoms exist + const int nlocal = atom->nlocal; + const int idx1 = atom->map(batom1); + const int idx2 = atom->map(batom2); + int count = 0; - if (atom->map(batom1) >= 0) count++; - if (atom->map(batom2) >= 0) count++; + 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 +342,7 @@ 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 +353,7 @@ 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; @@ -366,10 +370,15 @@ void CreateBonds::single_angle() // check that 3 atoms exist + const int nlocal = atom->nlocal; + const int idx1 = atom->map(aatom1); + const int idx2 = atom->map(aatom2); + const int idx3 = atom->map(aatom3); + int count = 0; - if (atom->map(aatom1) >= 0) count++; - if (atom->map(aatom2) >= 0) count++; - if (atom->map(aatom3) >= 0) count++; + if ((idx1 >= 0) && (idx1 < nlocal)) count++; + if ((idx2 >= 0) && (idx2 < nlocal)) count++; + if ((idx3 >= 0) && (idx3 < nlocal)) count++; int allcount; MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world); @@ -384,7 +393,7 @@ void CreateBonds::single_angle() tagint **angle_atom2 = atom->angle_atom2; tagint **angle_atom3 = atom->angle_atom3; - if ((m = atom->map(aatom2)) >= 0) { + if ((m = idx2) >= 0) { if (num_angle[m] == atom->angle_per_atom) error->one(FLERR,"New angle exceeded angles per atom in create_bonds"); angle_type[m][num_angle[m]] = atype; @@ -397,7 +406,7 @@ void CreateBonds::single_angle() if (force->newton_bond) return; - if ((m = atom->map(aatom1)) >= 0) { + if ((m = idx1) >= 0) { if (num_angle[m] == atom->angle_per_atom) error->one(FLERR,"New angle exceeded angles per atom in create_bonds"); angle_type[m][num_angle[m]] = atype; @@ -407,7 +416,7 @@ void CreateBonds::single_angle() num_angle[m]++; } - if ((m = atom->map(aatom3)) >= 0) { + if ((m = idx3) >= 0) { if (num_angle[m] == atom->angle_per_atom) error->one(FLERR,"New angle exceeded angles per atom in create_bonds"); angle_type[m][num_angle[m]] = atype; @@ -426,11 +435,17 @@ void CreateBonds::single_dihedral() // check that 4 atoms exist + const int nlocal = atom->nlocal; + const int idx1 = atom->map(datom1); + const int idx2 = atom->map(datom2); + const int idx3 = atom->map(datom3); + const int idx4 = atom->map(datom4); + int count = 0; - if (atom->map(datom1) >= 0) count++; - if (atom->map(datom2) >= 0) count++; - if (atom->map(datom3) >= 0) count++; - if (atom->map(datom4) >= 0) count++; + if ((idx1 >= 0) && (idx1 < nlocal)) count++; + if ((idx2 >= 0) && (idx2 < nlocal)) count++; + if ((idx3 >= 0) && (idx3 < nlocal)) count++; + if ((idx4 >= 0) && (idx4 < nlocal)) count++; int allcount; MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world); @@ -446,7 +461,7 @@ void CreateBonds::single_dihedral() tagint **dihedral_atom3 = atom->dihedral_atom3; tagint **dihedral_atom4 = atom->dihedral_atom4; - if ((m = atom->map(datom2)) >= 0) { + if ((m = idx2) >= 0) { if (num_dihedral[m] == atom->dihedral_per_atom) error->one(FLERR, "New dihedral exceeded dihedrals per atom in create_bonds"); @@ -461,7 +476,7 @@ void CreateBonds::single_dihedral() if (force->newton_bond) return; - if ((m = atom->map(datom1)) >= 0) { + if ((m = idx1) >= 0) { if (num_dihedral[m] == atom->dihedral_per_atom) error->one(FLERR, "New dihedral exceeded dihedrals per atom in create_bonds"); @@ -473,7 +488,7 @@ void CreateBonds::single_dihedral() num_dihedral[m]++; } - if ((m = atom->map(datom3)) >= 0) { + if ((m = idx3) >= 0) { if (num_dihedral[m] == atom->dihedral_per_atom) error->one(FLERR, "New dihedral exceeded dihedrals per atom in create_bonds"); @@ -485,7 +500,7 @@ void CreateBonds::single_dihedral() num_dihedral[m]++; } - if ((m = atom->map(datom4)) >= 0) { + if ((m = idx4) >= 0) { if (num_dihedral[m] == atom->dihedral_per_atom) error->one(FLERR, "New dihedral exceeded dihedrals per atom in create_bonds");