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must not set to unique if request is for skip list. only check for smallest pair cutoff.

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This commit is contained in:
Axel Kohlmeyer
2025-01-16 10:26:48 -05:00
parent f273116681
commit 6c16b1de74
1 changed files with 3 additions and 4 deletions
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7
src/neighbor.cpp
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@ -1193,9 +1193,8 @@ void Neighbor::morph_unique()
for (int i = 0; i < nrequest; i++) {
irq = requests[i];
// if cut flag set by requestor and cutoff is different than default,
// or pair-wise cutoff is different for different pairs of atoms types
// set unique flag, otherwise unset cut flag
// if cut flag set by requestor and cutoff is larger than minimum for default,
// and the list is not a skip list, set unique flag; otherwise unset cut flag
// this forces Pair,Stencil,Bin styles to be instantiated separately
// also add skin to cutoff of perpetual lists
@ -1203,7 +1202,7 @@ void Neighbor::morph_unique()
if (!irq->occasional)
irq->cutoff += skin;
if ((irq->cutoff != cutneighmax) || (cutneighmin != cutneighmax)) {
if ((irq->cutoff > cutneighmin) && !irq->skip) {
irq->unique = 1;
} else {
irq->cut = 0;