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bond/react: performance improvement

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This commit is contained in:
Jacob Gissinger
2021-02-25 14:04:56 -05:00
parent f245467f32
commit 4422bfbc7a
1 changed files with 18 additions and 7 deletions
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25
src/USER-REACTION/fix_bond_react.cpp
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@ -1392,11 +1392,20 @@ void FixBondReact::superimpose_algorithm()
MPI_Allreduce(&local_rxn_count[0],&reaction_count[0],nreacts,MPI_INT,MPI_SUM,world);
int rxnflag = 0;
if (me == 0)
for (int i = 0; i < nreacts; i++)
for (int i = 0; i < nreacts; i++) {
reaction_count_total[i] += reaction_count[i] + ghostly_rxn_count[i];
rxnflag += reaction_count[i] + ghostly_rxn_count[i];
}
MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world);
MPI_Bcast(&rxnflag, 1, MPI_INT, 0, world);
if (!rxnflag) {
unlimit_bond();
return;
}
// check if we overstepped our reaction limit
for (int i = 0; i < nreacts; i++) {
@ -2531,9 +2540,9 @@ we give them back to the system thermostat
void FixBondReact::unlimit_bond()
{
//let's now unlimit in terms of i_limit_tags
//we just run through all nlocal, looking for > limit_duration
//then we return i_limit_tag to 0 (which removes from dynamic group)
// let's now unlimit in terms of i_limit_tags
// we just run through all nlocal, looking for > limit_duration
// then we return i_limit_tag to 0 (which removes from dynamic group)
int flag;
int index1 = atom->find_custom("limit_tags",flag);
int *i_limit_tags = atom->ivector[index1];
@ -2547,18 +2556,20 @@ void FixBondReact::unlimit_bond()
int index3 = atom->find_custom("react_tags",flag);
int *i_react_tags = atom->ivector[index3];
int unlimitflag = 0;
for (int i = 0; i < atom->nlocal; i++) {
// unlimit atoms for next step! this resolves # of procs disparity, mostly
// first '1': indexing offset, second '1': for next step
if (i_limit_tags[i] != 0 && (update->ntimestep + 1 - i_limit_tags[i]) > limit_duration[i_react_tags[i]]) { // + 1
if (i_limit_tags[i] != 0 && (update->ntimestep + 1 - i_limit_tags[i]) > limit_duration[i_react_tags[i]]) {
unlimitflag = 1;
i_limit_tags[i] = 0;
if (stabilization_flag == 1) i_statted_tags[i] = 1;
i_react_tags[i] = 0;
}
}
//really should only communicate this per-atom property, not entire reneighboring
next_reneighbor = update->ntimestep;
// really should only communicate this per-atom property, not entire reneighboring
if (unlimitflag) next_reneighbor = update->ntimestep;
}
/* ----------------------------------------------------------------------