ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

create_atoms serial build bugfix

Browse Source
This commit is contained in:
Jacob Gissinger
2021-08-18 14:17:04 -04:00
parent 6db856fd68
commit 40fcfef35b
1 changed files with 23 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

32
src/REACTION/fix_bond_react.cpp
View File

@ -2828,6 +2828,19 @@ void FixBondReact::update_everything()
rxnID = local_mega_glove[0][i];
// reactions already shuffled from dedup procedure, so can skip first N
if (iskip[rxnID]++ < nlocalskips[rxnID]) continue;
// atoms inserted here for serial MPI_STUBS build only
if (create_atoms_flag[rxnID] == 1) {
onemol = atom->molecules[unreacted_mol[rxnID]];
twomol = atom->molecules[reacted_mol[rxnID]];
if (insert_atoms(local_mega_glove,i)) {
inserted_atoms_flag = 1;
} else { // create aborted
reaction_count_total[rxnID]--;
continue;
}
}
for (int j = 0; j < max_natoms+1; j++)
update_mega_glove[j][update_num_mega] = local_mega_glove[j][i];
update_num_mega++;
@ -2840,7 +2853,7 @@ void FixBondReact::update_everything()
// we can insert atoms here, now that reactions are finalized
// can't do it any earlier, due to skipped reactions (max_rxn)
// reactions that create atoms are always treated as 'global'
// for MPI build, reactions that create atoms are always treated as 'global'
if (create_atoms_flag[rxnID] == 1) {
onemol = atom->molecules[unreacted_mol[rxnID]];
twomol = atom->molecules[reacted_mol[rxnID]];
@ -2856,17 +2869,18 @@ void FixBondReact::update_everything()
update_mega_glove[j][update_num_mega] = global_mega_glove[j][i];
update_num_mega++;
}
// if inserted atoms and global map exists, reset map now instead
// of waiting for comm since other pre-exchange fixes may use it
// invoke map_init() b/c atom count has grown
// do this once after all atom insertions
if (inserted_atoms_flag == 1 && atom->map_style != Atom::MAP_NONE) {
atom->map_init();
atom->map_set();
}
}
delete [] iskip;
// if inserted atoms and global map exists, reset map now instead
// of waiting for comm since other pre-exchange fixes may use it
// invoke map_init() b/c atom count has grown
// do this once after all atom insertions
if (inserted_atoms_flag == 1 && atom->map_style != Atom::MAP_NONE) {
atom->map_init();
atom->map_set();
}
// mark to-delete atoms
nlocal = atom->nlocal;
if (nlocal > nmark) {