From 6c16b1de744b657a04c98f9ae9bb5f82ca42614d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 16 Jan 2025 10:26:48 -0500 Subject: [PATCH] must not set to unique if request is for skip list. only check for smallest pair cutoff. --- src/neighbor.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 7daeeb4af4..99f0e79efb 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -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;