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bond/react_VLA_compliance

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This commit is contained in:
jrgissing
2019-02-13 20:42:52 -07:00
parent b7ee3606db
commit 13f1c7d2d7
1 changed files with 11 additions and 4 deletions
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15
src/USER-MISC/fix_bond_react.cpp
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@ -1174,13 +1174,16 @@ void FixBondReact::superimpose_algorithm()
for (int i = 0; i < nreacts; i++) {
if (reaction_count_total[i] > max_rxn[i]) {
// let's randomly choose rxns to skip, unbiasedly from local and ghostly
int local_rxncounts[nprocs];
int all_localskips[nprocs];
int *local_rxncounts;
int *all_localskips;
memory->create(local_rxncounts,nprocs,"bond/react:local_rxncounts");
memory->create(all_localskips,nprocs,"bond/react:all_localskips");
MPI_Gather(&local_rxn_count[i],1,MPI_INT,local_rxncounts,1,MPI_INT,0,world);
if (me == 0) {
int overstep = reaction_count_total[i] - max_rxn[i];
int delta_rxn = reaction_count[i] + ghostly_rxn_count[i];
int rxn_by_proc[delta_rxn];
int *rxn_by_proc;
memory->create(rxn_by_proc,delta_rxn,"bond/react:rxn_by_proc");
for (int j = 0; j < delta_rxn; j++)
rxn_by_proc[j] = -1; // corresponds to ghostly
int itemp = 0;
@ -1195,10 +1198,13 @@ void FixBondReact::superimpose_algorithm()
if (rxn_by_proc[j] == -1) nghostlyskips[i]++;
else all_localskips[rxn_by_proc[j]]++;
}
memory->destroy(rxn_by_proc);
}
reaction_count_total[i] = max_rxn[i];
MPI_Scatter(&all_localskips[0],1,MPI_INT,&nlocalskips[i],1,MPI_INT,0,world);
MPI_Bcast(&nghostlyskips[i],1,MPI_INT,0,world);
memory->destroy(local_rxncounts);
memory->destroy(all_localskips);
}
}
@ -2170,7 +2176,7 @@ void FixBondReact::update_everything()
for (int pass = 0; pass < 2; pass++) {
update_num_mega = 0;
int iskip[nreacts];
int *iskip = new int[nreacts];
for (int i = 0; i < nreacts; i++) iskip[i] = 0;
if (pass == 0) {
for (int i = 0; i < local_num_mega; i++) {
@ -2191,6 +2197,7 @@ void FixBondReact::update_everything()
update_num_mega++;
}
}
delete [] iskip;
// mark to-delete atoms
for (int i = 0; i < update_num_mega; i++) {