From c3aa705d0409ddf9457cd1ba86e43ef10fc42d6e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 30 Nov 2017 09:22:32 -0700
Subject: [PATCH] Improve performance of pair_reaxc, this change is safe
because the non-bonded i-loop doesn't include ghost atoms; this optimization
is already included in the USER-OMP version
---
src/USER-REAXC/pair_reaxc.cpp | 10 ++++++++--
1 file changed, 8 insertions(+), 2 deletions(-)
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 0f4bd49cc8..7c135463ad 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -697,7 +697,7 @@ int PairReaxC::write_reax_lists()
int itr_i, itr_j, i, j;
int num_nbrs;
int *ilist, *jlist, *numneigh, **firstneigh;
- double d_sqr;
+ double d_sqr, cutoff_sqr;
rvec dvec;
double *dist, **x;
reax_list *far_nbrs;
@@ -712,6 +712,7 @@ int PairReaxC::write_reax_lists()
far_list = far_nbrs->select.far_nbr_list;
num_nbrs = 0;
+ int inum = list->inum;
dist = (double*) calloc( system->N, sizeof(double) );
int numall = list->inum + list->gnum;
@@ -721,12 +722,17 @@ int PairReaxC::write_reax_lists()
jlist = firstneigh[i];
Set_Start_Index( i, num_nbrs, far_nbrs );
+ if (i < inum)
+ cutoff_sqr = control->nonb_cut*control->nonb_cut;
+ else
+ cutoff_sqr = control->bond_cut*control->bond_cut;
+
for( itr_j = 0; itr_j < numneigh[i]; ++itr_j ){
j = jlist[itr_j];
j &= NEIGHMASK;
get_distance( x[j], x[i], &d_sqr, &dvec );
- if( d_sqr <= (control->nonb_cut*control->nonb_cut) ){
+ if( d_sqr <= (cutoff_sqr) ){
dist[j] = sqrt( d_sqr );
set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec );
++num_nbrs;
--
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