From 7dc380b113d8b8955c0c55db0cf601fe4fa7b31d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 21 Jun 2017 12:44:35 -0600
Subject: [PATCH] insure compute pair/property local will use a copy of
granular neigh list
---
src/compute_pair_local.cpp | 4 ++++
src/compute_property_local.cpp | 4 ++++
src/neighbor.cpp | 19 +++++++++++++++++++
src/neighbor.h | 1 +
4 files changed, 28 insertions(+)
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 4595175503..adac486bef 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -126,11 +126,15 @@ void ComputePairLocal::init()
" requested by compute pair/local");
// need an occasional half neighbor list
+ // set size to same value as request made by force->pair
+ // this should enable it to always be a copy list (e.g. for granular pstyle)
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->occasional = 1;
+ NeighRequest *pairrequest = neighbor->find_request((void *) force->pair);
+ if (pairrequest) neighbor->requests[irequest]->size = pairrequest->size;
}
/* ---------------------------------------------------------------------- */
diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index 90faa88921..27b31979c9 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -280,12 +280,16 @@ void ComputePropertyLocal::init()
}
// for NEIGH/PAIR need an occasional half neighbor list
+ // set size to same value as request made by force->pair
+ // this should enable it to always be a copy list (e.g. for granular pstyle)
if (kindflag == NEIGH || kindflag == PAIR) {
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->occasional = 1;
+ NeighRequest *pairrequest = neighbor->find_request((void *) force->pair);
+ if (pairrequest) neighbor->requests[irequest]->size = pairrequest->size;
}
// do initial memory allocation so that memory_usage() is correct
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 62a9143226..60b1bc7ee0 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1268,6 +1268,10 @@ void Neighbor::morph_copy()
if (irq->ghost && !jrq->ghost) continue;
+ // do not copy from a history list
+
+ if (jrq->history) continue;
+
// these flags must be same,
// else 2 lists do not store same pairs
// or their data structures are different
@@ -1619,6 +1623,21 @@ void Neighbor::requests_new2old()
old_oneatom = oneatom;
}
+/* ----------------------------------------------------------------------
+ find and return request made by classptr
+ if not found or classpt = NULL, return NULL
+------------------------------------------------------------------------- */
+
+NeighRequest *Neighbor::find_request(void *classptr)
+{
+ if (classptr == NULL) return NULL;
+
+ for (int i = 0; i < nrequest; i++)
+ if (requests[i]->requestor == classptr) return requests[i];
+
+ return NULL;
+}
+
/* ----------------------------------------------------------------------
assign NBin class to a NeighList
use neigh request settings to build mask
diff --git a/src/neighbor.h b/src/neighbor.h
index 16a80b5991..64bced2293 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -122,6 +122,7 @@ class Neighbor : protected Pointers {
void exclusion_group_group_delete(int, int); // rm a group-group exclusion
int exclude_setting(); // return exclude value to accelerator pkg
+ class NeighRequest *find_request(void *); // find a neighbor request
bigint memory_usage();
--
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