ICODE-ADC/lammps
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Correcting skin distance calculation for collection/interval

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This commit is contained in:
Joel Clemmer
2021-03-19 09:29:47 -06:00
parent 039ed4c750
commit d9d5d3a36a
1 changed files with 3 additions and 2 deletions
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5
src/neighbor.cpp
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@ -409,7 +409,7 @@ void Neighbor::init()
ri = collection2cut[i]*0.5;
for(j = 0; j < ncollections; j++){
rj = collection2cut[j]*0.5;
tmp = force->pair->radii2cut(ri, rj);
tmp = force->pair->radii2cut(ri, rj) + skin;
cutcollectionsq[i][j] = tmp*tmp;
}
}
@ -425,7 +425,8 @@ void Neighbor::init()
double cuttmp;
for(i = 1; i <= n; i++){
cuttmp = sqrt(cutneighsq[i][i]);
// Remove skin added to cutneighsq
cuttmp = sqrt(cutneighsq[i][i]) - skin;
for(icollection = 0; icollection < ncollections; icollection ++){
if(collection2cut[icollection] >= cuttmp) {
type2collection[i] = icollection;