From 136e247cd8b685889d45c35f43d58af3290df877 Mon Sep 17 00:00:00 2001
From: PabloPiaggi <ppiaggi@gmail.com>
Date: Wed, 30 Jan 2019 14:59:23 +0100
Subject: [PATCH] compute entropy/atom - Use NL with ghost atoms only with avg
yes
---
src/USER-MISC/compute_entropy_atom.cpp | 12 +++++++++---
1 file changed, 9 insertions(+), 3 deletions(-)
diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp
index 4946bc437e..0367d7fe6d 100644
--- a/src/USER-MISC/compute_entropy_atom.cpp
+++ b/src/USER-MISC/compute_entropy_atom.cpp
@@ -65,6 +65,7 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
if (cutoff <= 0.0) error->all(FLERR,"Illegal compute entropy/atom"
" command; cutoff must be positive");
+ cutoff2 = 0.;
avg_flag = 0;
local_flag = 0;
@@ -137,15 +138,20 @@ void ComputeEntropyAtom::init()
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one compute entropy/atom");
- // need a full neighbor list with neighbors of the ghost atoms
-
+ // Request neighbor list
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->occasional = 0;
- neighbor->requests[irequest]->ghost = 1;
+ if (avg_flag) {
+ // need a full neighbor list with neighbors of the ghost atoms
+ neighbor->requests[irequest]->ghost = 1;
+ } else {
+ // need a full neighbor list
+ neighbor->requests[irequest]->ghost = 0;
+ }
}
--
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