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modify so pair style pace will work as pair style hybrid substyle

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This commit is contained in:
Axel Kohlmeyer
2022-06-01 21:56:13 -04:00
parent 9f021ba490
commit 866391e830
1 changed files with 23 additions and 14 deletions
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37
src/ML-PACE/pair_pace.cpp
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@ -146,7 +146,10 @@ void PairPACE::compute(int eflag, int vflag)
// the pointer to the list of neighbors of "i"
firstneigh = list->firstneigh;
#if 0
// when using a hybrid pair style inum != nlocal
if (inum != nlocal) error->all(FLERR, "inum: {} nlocal: {} are different", inum, nlocal);
#endif
// Aidan Thompson told RD (26 July 2019) that practically always holds:
// inum = nlocal
@ -325,21 +328,27 @@ void PairPACE::coeff(int narg, char **arg)
const int n = atom->ntypes;
for (int i = 1; i <= n; i++) {
char *elemname = elemtypes[i - 1];
int atomic_number = AtomicNumberByName_pace(elemname);
if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname);
SPECIES_TYPE mu = aceimpl->basis_set->get_species_index_by_name(elemname);
if (mu != -1) {
if (comm->me == 0)
utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i,
elemname, mu);
map[i] = mu;
// set up LAMMPS atom type to ACE species mapping for ace evaluator
aceimpl->ace->element_type_mapping(i) = mu;
SPECIES_TYPE mu = -1;
char *elemname = arg[2+i];
if (strcmp(elemname, "NULL") == 0) {
aceimpl->ace->element_type_mapping(i) = 0;
map[i] = -1;
if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i);
} else {
error->all(FLERR, "Element {} is not supported by ACE-potential from file {}", elemname,
potential_file_name);
int atomic_number = AtomicNumberByName_pace(elemname);
if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname);
mu = aceimpl->basis_set->get_species_index_by_name(elemname);
if (mu != -1) {
if (comm->me == 0)
utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i,
elemname, mu);
map[i] = mu;
// set up LAMMPS atom type to ACE species mapping for ace evaluator
aceimpl->ace->element_type_mapping(i) = mu;
} else {
error->all(FLERR, "Element {} is not supported by ACE-potential from file {}", elemname,
potential_file_name);
}
}
}