From ce62c41252f61751a65a56b8ded8f0a93fd3441d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Aug 2017 06:47:26 -0400
Subject: [PATCH] when recomputing special bonds, make certain we do not shrink
atom->maxspecial and add force->special_extra only once
---
src/special.cpp | 13 +++++++++++--
1 file changed, 11 insertions(+), 2 deletions(-)
diff --git a/src/special.cpp b/src/special.cpp
index 4697fc40a6..381a763dd2 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -561,7 +561,13 @@ void Special::combine()
for (j = 0; j < nspecial[i][2]; j++) atom->map_one(onefour[i][j],-1);
}
- // compute global maxspecial, must be at least 1
+ // if atom->maxspecial has been updated before, make certain
+ // we do not reset it to a smaller value. Since atom->maxspecial
+ // is initialized to 1, this ensures that it is larger than zero.
+
+ maxspecial = MAX(atom->maxspecial,maxspecial);
+
+ // compute global maxspecial
// add in extra factor from special_bonds command
// allocate correct special array with same nmax, new maxspecial
// previously allocated one must be destroyed
@@ -569,7 +575,10 @@ void Special::combine()
MPI_Allreduce(&maxspecial,&atom->maxspecial,1,MPI_INT,MPI_MAX,world);
atom->maxspecial += force->special_extra;
- atom->maxspecial = MAX(atom->maxspecial,1);
+
+ // add force->special_extra only once
+
+ force->special_extra = 0;
if (me == 0) {
if (screen)
--
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