Fixing typo in pair gran, fixing bugs in communication and neighbor

This commit is contained in:
Joel Clemmer
2021-02-02 18:05:19 -07:00
parent 852e4efc6f
commit 56841ba912
4 changed files with 12 additions and 4 deletions

View File

@ -1831,9 +1831,9 @@ double PairGranular::atom2cut(int i)
cut = atom->radius[i]*2;
if(beyond_contact) {
int itype = atom->type[i]
int itype = atom->type[i];
if(normal_model[itype][itype] == JKR) {
cut += pulloffdistance(cut, cut, itype, itype);
cut += pulloff_distance(cut, cut, itype, itype);
}
}
@ -1856,7 +1856,7 @@ double PairGranular::radii2cut(double r1, double r2)
for(int i = 0; i < n; i++){
for(int j = 0; j < n; j++){
if(normal_model[i][j] == JKR) {
temp = pulloffdistance(r1, r2, i, j);
temp = pulloff_distance(r1, r2, i, j);
if(temp > cut) cut = temp;
}
}

View File

@ -735,6 +735,13 @@ double Comm::get_comm_cutoff()
maxcommcutoff));
}
// Check maximum interval size for neighbor multi
if(neighbor->interval_collection_flag){
for(int i = 0; i < neighbor->ncollections; i++){
maxcommcutoff = MAX(maxcommcutoff, neighbor->collection2cut[i]);
}
}
return maxcommcutoff;
}

View File

@ -2655,7 +2655,7 @@ void Neighbor::build_collection(int istart)
collection[i] = -1;
for(icollection = 0; icollection < ncollections; icollection++){
if(collection2cut[icollection] > cut) {
if(collection2cut[icollection] >= cut) {
collection[i] = icollection;
break;
}

View File

@ -354,6 +354,7 @@ void NStencil::create_setup()
if (sy*binsizey_multi[bin_collection] < stencil_range) sy++;
sz = static_cast<int> (stencil_range*bininvz_multi[bin_collection]);
if (sz*binsizez_multi[bin_collection] < stencil_range) sz++;
if (dimension == 2) sz = 0;
stencil_sx_multi[i][j] = sx;
stencil_sy_multi[i][j] = sy;