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Parallel support for bond creation/deletion

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This commit is contained in:
jtclemm
2023-11-06 20:27:18 -07:00
parent 92ff79af08
commit 44ae758bf5
1 changed files with 9 additions and 6 deletions
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15
src/RHEO/fix_rheo_thermal.cpp
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@ -323,12 +323,16 @@ void FixRHEOThermal::post_integrate()
}
}
if (cut_bond > 0 && (n_melt || n_freeze)) {
int n_melt_all, n_freeze_all;
MPI_Allreduce(&n_melt, &n_melt_all, 1, MPI_INT, MPI_SUM, world);
MPI_Allreduce(&n_freeze, &n_freeze_all, 1, MPI_INT, MPI_SUM, world);
if (cut_bond > 0 && (n_melt_all || n_freeze_all)) {
// Forward status then delete/create bonds
comm->forward_comm(this);
if (n_freeze) create_bonds();
if (n_melt) break_bonds();
if (n_freeze_all) create_bonds();
if (n_melt_all) break_bonds();
next_reneighbor = update->ntimestep;
}
@ -409,10 +413,10 @@ void FixRHEOThermal::break_bonds()
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (!(status[i] & STATUS_MELTING)) continue;
for (m = 0; m < num_bond[i]; m++) {
j = atom->map(bond_atom[i][m]);
if (!(status[i] & STATUS_MELTING) && !(status[j] & STATUS_MELTING)) continue;
if (n_histories > 0)
for (auto &ihistory: histories)
dynamic_cast<FixBondHistory *>(ihistory)->delete_history(i, num_bond[i] - 1);
@ -462,7 +466,6 @@ void FixRHEOThermal::create_bonds()
neighbor->build_one(list, 1);
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;