From 632057e9031817e4effbbb09afb7155918cdde38 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Wed, 14 Jul 2021 15:54:56 -0400
Subject: [PATCH] sPuReMD: fix charge matrix storage estimate for molecular
charge constraints.
---
sPuReMD/src/forces.c | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/sPuReMD/src/forces.c b/sPuReMD/src/forces.c
index e8854df..dd59f91 100644
--- a/sPuReMD/src/forces.c
+++ b/sPuReMD/src/forces.c
@@ -1706,8 +1706,8 @@ void Estimate_Storage_Sizes( reax_system *system, control_params *control,
{
for ( i = 0; i < system->num_molec_charge_constraints; ++i )
{
- *Htop += system->molec_charge_constraints[2 * i + 1]
- - system->molec_charge_constraints[2 * i] + 1;
+ *Htop += system->molec_charge_constraint_ranges[2 * i + 1]
+ - system->molec_charge_constraint_ranges[2 * i] + 1;
}
}
break;
--
GitLab