From 1a405260b3b365abda22be8f48d33b58550a9782 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Fri, 17 Dec 2021 11:41:14 -0500
Subject: [PATCH] sPuReMD: fix uninitialized variable issue with API functions
(charge constraints => setup2, reset2).
---
sPuReMD/src/spuremd.c | 5 +++++
1 file changed, 5 insertions(+)
diff --git a/sPuReMD/src/spuremd.c b/sPuReMD/src/spuremd.c
index c778d81..fadce39 100644
--- a/sPuReMD/src/spuremd.c
+++ b/sPuReMD/src/spuremd.c
@@ -267,6 +267,11 @@ void * setup2( int num_atoms, const int * const atom_type,
Allocate_Top_Level_Structs( &spmd_handle );
Initialize_Top_Level_Structs( spmd_handle );
+ spmd_handle->system->max_num_molec_charge_constraints = 0;
+ spmd_handle->system->num_molec_charge_constraints = 0;
+ spmd_handle->system->max_num_custom_charge_constraints = 0;
+ spmd_handle->system->num_custom_charge_constraints = 0;
+
/* override default */
spmd_handle->output_enabled = FALSE;
--
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