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refactor step 2: reorder when to dedup reactions

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This commit is contained in:
jrgissing
2023-02-05 15:14:57 -05:00
parent 162ee16825
commit ddc23bb3bf
1 changed files with 16 additions and 15 deletions
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31
src/REACTION/fix_bond_react.cpp
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@ -1415,9 +1415,9 @@ void FixBondReact::superimpose_algorithm()
}
}
dedup_mega_gloves(LOCAL); // make sure atoms aren't added to more than one reaction
glove_ghostcheck(); // split into 'local' and 'global'
ghost_glovecast(); // consolidate all mega_gloves to all processors
dedup_mega_gloves(LOCAL); // make sure atoms aren't added to more than one reaction
MPI_Allreduce(&local_rxn_count[0],&reaction_count[0],nreacts,MPI_INT,MPI_SUM,world);
@ -2661,14 +2661,14 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
{
// dedup_mode == LOCAL for local_dedup
// dedup_mode == GLOBAL for global_mega_glove
for (int i = 0; i < nreacts; i++) {
if (dedup_mode == LOCAL) local_rxn_count[i] = 0;
if (dedup_mode == GLOBAL) ghostly_rxn_count[i] = 0;
}
if (dedup_mode == GLOBAL)
for (int i = 0; i < nreacts; i++)
ghostly_rxn_count[i] = 0;
int dedup_size = 0;
if (dedup_mode == LOCAL) {
dedup_size = local_num_mega;
dedup_size = my_num_mega;
} else if (dedup_mode == GLOBAL) {
dedup_size = global_megasize;
}
@ -2679,7 +2679,7 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
if (dedup_mode == LOCAL) {
for (int i = 0; i < dedup_size; i++) {
for (int j = 0; j < max_natoms+1; j++) {
dedup_glove[j][i] = local_mega_glove[j][i];
dedup_glove[j][i] = my_mega_glove[j][i];
}
}
} else if (dedup_mode == GLOBAL) {
@ -2742,17 +2742,16 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
// we must update local_mega_glove and local_megasize
// we can simply overwrite local_mega_glove column by column
if (dedup_mode == LOCAL) {
int new_local_megasize = 0;
for (int i = 0; i < local_num_mega; i++) {
int my_new_megasize = 0;
for (int i = 0; i < my_num_mega; i++) {
if (dedup_mask[i] == 0) {
local_rxn_count[(int) dedup_glove[0][i]]++;
for (int j = 0; j < max_natoms+1; j++) {
local_mega_glove[j][new_local_megasize] = dedup_glove[j][i];
my_mega_glove[j][my_new_megasize] = dedup_glove[j][i];
}
new_local_megasize++;
my_new_megasize++;
}
}
local_num_mega = new_local_megasize;
my_num_mega = my_new_megasize;
}
// we must update global_mega_glove and global_megasize
@ -2827,6 +2826,9 @@ void FixBondReact::glove_ghostcheck()
// 'ghosts of another' indication taken from comm->sendlist
// also includes local gloves that overlap with ghostly gloves, to get dedup right
for (int i = 0; i < nreacts; i++)
local_rxn_count[i] = 0;
for (int i = 0; i < my_num_mega; i++) {
rxnID = my_mega_glove[0][i];
onemol = atom->molecules[unreacted_mol[rxnID]];
@ -2851,14 +2853,13 @@ void FixBondReact::glove_ghostcheck()
if (ghostly == 1) {
ghostly_mega_glove[0][ghostly_num_mega] = rxnID;
ghostly_rxn_count[rxnID]++; //for debuginng
for (int j = 0; j < onemol->natoms+1; j++) {
ghostly_mega_glove[j][ghostly_num_mega] = my_mega_glove[j][i];
}
ghostly_num_mega++;
} else {
local_mega_glove[0][local_num_mega] = rxnID;
local_rxn_count[rxnID]++; //for debuginng
local_rxn_count[rxnID]++;
for (int j = 0; j < onemol->natoms+1; j++) {
local_mega_glove[j][local_num_mega] = my_mega_glove[j][i];
}