From 3481d011d31bd000d1f52a5714a24f8c6dcf79a5 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnk@msu.edu>
Date: Sun, 21 Oct 2018 22:31:17 -0400
Subject: [PATCH] sPuReMD: revert change on evolving atoms (Verlet method) for
NVE ensemble.
---
sPuReMD/src/grid.c | 7 +++++--
sPuReMD/src/integrate.c | 4 ++--
2 files changed, 7 insertions(+), 4 deletions(-)
diff --git a/sPuReMD/src/grid.c b/sPuReMD/src/grid.c
index 1b61ccfa..9ac8eed8 100644
--- a/sPuReMD/src/grid.c
+++ b/sPuReMD/src/grid.c
@@ -71,7 +71,7 @@ static void Allocate_Space_for_Grid( reax_system *system )
int i, j, k, l;
grid *g;
- g = &(system->g);
+ g = &system->g;
g->max_nbrs = (2 * g->spread[0] + 1)
* (2 * g->spread[1] + 1) * (2 * g->spread[2] + 1) + 3;
@@ -491,9 +491,12 @@ void Bin_Atoms( reax_system* system, static_storage *workspace )
{
int i, j, k, l;
int max_atoms;
- grid *g = &( system->g );
+ grid *g;
+
+ g = &system->g;
Reset_Grid( g );
+
for ( l = 0; l < system->N; l++ )
{
i = (int)(system->atoms[l].x[0] * g->inv_len[0]);
diff --git a/sPuReMD/src/integrate.c b/sPuReMD/src/integrate.c
index 62d4fc64..fa47995e 100644
--- a/sPuReMD/src/integrate.c
+++ b/sPuReMD/src/integrate.c
@@ -58,8 +58,8 @@ void Velocity_Verlet_NVE(reax_system *system, control_params *control,
rvec_ScaledSum( dx, dt, system->atoms[i].v,
0.5 * dt_sqr * -F_CONV * inv_m, system->atoms[i].f );
-// Inc_on_T3( system->atoms[i].x, dx, &system->box );
- rvec_Add( system->atoms[i].x, dx );
+ Inc_on_T3( system->atoms[i].x, dx, &system->box );
+// rvec_Add( system->atoms[i].x, dx );
rvec_ScaledAdd( system->atoms[i].v,
0.5 * dt * -F_CONV * inv_m, system->atoms[i].f );
}
--
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