recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos

This commit is contained in:
Axel Kohlmeyer
2022-09-10 12:50:45 -04:00
parent 44e983f641
commit 9b172d66f8
26 changed files with 41 additions and 36 deletions

View File

@ -1200,7 +1200,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
break;
}
case 1: { // type label
if (!atom->labelmapflag)
if (!labelmapflag)
error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
type[nlocal - 1] = lmap->find(typestr, Atom::ATOM);
if (type[nlocal - 1] == -1)
@ -2195,6 +2195,8 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
void Atom::add_label_map()
{
if (lmp->kokkos)
error->all(FLERR, "Label maps are currently not supported with Kokkos");
labelmapflag = 1;
lmap = new LabelMap(lmp,ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes);
}