From 74efe0a00c317b474049b948ff9d7c14f93d0dc1 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 31 Oct 2023 16:02:49 -0600 Subject: [PATCH] add comm of ghost atom coords to compute cluster/atom and aggregate/atom --- src/compute_aggregate_atom.cpp | 5 +++++ src/compute_cluster_atom.cpp | 5 +++++ 2 files changed, 10 insertions(+) diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index e68062b73e9..54da23c302d 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -110,6 +110,11 @@ void ComputeAggregateAtom::compute_peratom() vector_atom = aggregateID; } + // communicate coords for ghost atoms if box can change, e.g. fix deform + // this ensures ghost atom coords are current + + comm->forward_comm(); + // invoke full neighbor list (will copy or build if necessary) // on the first step of a run, set preflag to one in neighbor->build_one(...) diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index ae44fbcd374..284a5dd23ad 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -99,6 +99,11 @@ void ComputeClusterAtom::compute_peratom() vector_atom = clusterID; } + // communicate coords for ghost atoms if box can change, e.g. fix deform + // this ensures ghost atom coords are current + + comm->forward_comm(); + // invoke full neighbor list (will copy or build if necessary) // on the first step of a run, set preflag to one in neighbor->build_one(...)