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Fix invalid memory read, from @akohlmey

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This commit is contained in:
Stan Gerald Moore
2023-01-27 14:43:16 -07:00
parent 0677c1c3f5
commit e0f090aa9e
2 changed files with 2 additions and 2 deletions
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2
src/REAXFF/reaxff_hydrogen_bonds.cpp
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@ -60,7 +60,7 @@ namespace ReaxFF {
hbond_list = hbonds->select.hbond_list; hbond_list = hbonds->select.hbond_list;
for (j = 0; j < system->n; ++j) for (j = 0; j < system->n; ++j)
if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) { if ((system->my_atoms[j].type >= 0) && (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1)) {
type_j = system->my_atoms[j].type; type_j = system->my_atoms[j].type;
start_j = Start_Index(j, bonds); start_j = Start_Index(j, bonds);
end_j = End_Index(j, bonds); end_j = End_Index(j, bonds);

2
src/REAXFF/reaxff_init_md.cpp
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@ -56,7 +56,7 @@ namespace ReaxFF {
if (control->hbond_cut > 0) if (control->hbond_cut > 0)
for (i = 0; i < system->n; ++i) { for (i = 0; i < system->n; ++i) {
atom = &(system->my_atoms[i]); atom = &(system->my_atoms[i]);
if (system->reax_param.sbp[atom->type].p_hbond == 1 && atom->type >= 0) if ((atom->type >= 0) && (system->reax_param.sbp[atom->type].p_hbond == 1 && atom->type >= 0))
atom->Hindex = system->numH++; atom->Hindex = system->numH++;
else atom->Hindex = -1; else atom->Hindex = -1;
} }